MKC3946

CAT: 0127-BUP04862-06Size: 200 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0127-BUP04862-06Size:200 mg

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

1093119-54-0

Purity

=98%

Smiles

CN1CCN(CC1)C(=O)c1ccc(s1)-c1ccc2c(C=O)c(O)ccc2c1

Chemical Information

2-Hydroxy-6-(5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl)-1-naphthaldehyde

CAS Number	1093119-54-0
PubChem CID	59599728
IUPAC Name	2-hydroxy-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]naphthalene-1-carbaldehyde
Molecular Formula	C21H20N2O3S
Molecular Weight	380.5
XLogP	3.8
Topological Polar Surface Area	89.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	27
Formal Charge	0
Complexity	552

SMILES

CN1CCN(CC1)C(=O)C2=CC=C(S2)C3=CC4=C(C=C3)C(=C(C=C4)O)C=O

InChI

InChI=1S/C21H20N2O3S/c1-22-8-10-23(11-9-22)21(26)20-7-6-19(27-20)15-2-4-16-14(12-15)3-5-18(25)17(16)13-24/h2-7,12-13,25H,8-11H2,1H3

InChIKey

IVQVBMWPWPTSNO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1093119-54-0

CID: 59599728

Formula: C21H20N2O3S

MW: 380.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	380.5
XLogP3	3.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	380.11946368
Monoisotopic Mass	380.11946368
Topological Polar Surface Area	89.1 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	552
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	1
Compound Is Canonicalized	Yes