TCS 401

CAT: 0926-TJA96609-02Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-TJA96609-02Size:100 mg

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CAS Number

243966-09-8

MDL Number

MFCD09971132

Smiles

C1CNCC2=C1C (=C (S2) NC (=O) C (=O) O) C (=O) O.Cl

Molecular Formula

C10H10N2O5S·HCl

Molecular Weight

306.72 g/mol

Controlled

Chemical Information

2-[(Carboxycarbonyl)amino]-4,5,6,7-tetrahydrothieno[2,3-C]pyridine-3-carboxylic acid hydrochloride

CAS Number	243966-09-8
PubChem CID	56972185
IUPAC Name	2-(oxaloamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid;hydrochloride
Molecular Formula	C10H11ClN2O5S
Molecular Weight	306.72
Topological Polar Surface Area	144
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Heavy Atom Count	19
Formal Charge	0
Complexity	388

SMILES

C1CNCC2=C1C(=C(S2)NC(=O)C(=O)O)C(=O)O.Cl

InChI

InChI=1S/C10H10N2O5S.ClH/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8;/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17);1H

InChIKey

LQGCAMWQDSYOAY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 243966-09-8

CID: 56972185

Formula: C10H11ClN2O5S

MW: 306.72

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	306.72
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	306.0077203
Monoisotopic Mass	306.0077203
Topological Polar Surface Area	144 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	388
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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