3-amino-4-(2,5-dimethoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide

C31H26N4O4S2 — CID 23743001

IUPAC3-amino-4-(2,5-dimethoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide
SMILESCCOc1ccc2nc(NC(=O)c3sc4nc(-c5ccccc5)cc(-c5cc(OC)ccc5OC)c4c3N)sc2c1
InChIInChI=1S/C31H26N4O4S2/c1-4-39-19-10-12-22-25(15-19)40-31(34-22)35-29(36)28-27(32)26-21(20-14-18(37-2)11-13-24(20)38-3)16-23(33-30(26)41-28)17-8-6-5-7-9-17/h5-16H,4,32H2,1-3H3,(H,34,35,36)
InChIKeyAMINHAKXLZEXNG-UHFFFAOYSA-N
MW582.71 g/mol
LogP7.49
Rot. Bonds8

About 3-amino-4-(2,5-dimethoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide

3-amino-4-(2,5-dimethoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 23743001) has the molecular formula C31H26N4O4S2 and a molecular weight of 582.71 g/mol. Its IUPAC name is 3-amino-4-(2,5-dimethoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-(2,5-dimethoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID23743001
Molecular FormulaC31H26N4O4S2
Molecular Weight582.71 g/mol
Exact Mass582.14
IUPAC Name3-amino-4-(2,5-dimethoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide
SMILESCCOc1ccc2nc(NC(=O)c3sc4nc(-c5ccccc5)cc(-c5cc(OC)ccc5OC)c4c3N)sc2c1
InChIInChI=1S/C31H26N4O4S2/c1-4-39-19-10-12-22-25(15-19)40-31(34-22)35-29(36)28-27(32)26-21(20-14-18(37-2)11-13-24(20)38-3)16-23(33-30(26)41-28)17-8-6-5-7-9-17/h5-16H,4,32H2,1-3H3,(H,34,35,36)
InChIKeyAMINHAKXLZEXNG-UHFFFAOYSA-N
XLogP7.49
TPSA108.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.71
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 23801341
3-amino-N-(2,4-dimethoxyphenyl)-6-(4-ethoxyphenyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 3133270
3-amino-N-(1,3-benzothiazol-2-yl)-6-phenyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23886211
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 9124163
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylthiophene-2-carboxamide
CID 18274982
3-amino-N-(2,5-dimethoxyphenyl)-4-(2-methoxyphenyl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 3165794
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)quinoline-4-carboxamide
CID 4625982
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,4-dimethoxybenzamide
CID 1091092
3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 23830119
3-amino-4-(4-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 23886209
ethyl 3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 1040515
3,6-diamino-5-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 23970225

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2,5-dimethoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-4-(2,5-dimethoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide (CID 23743001) is 3-amino-4-(2,5-dimethoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-4-(2,5-dimethoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-4-(2,5-dimethoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide is CCOc1ccc2nc(NC(=O)c3sc4nc(-c5ccccc5)cc(-c5cc(OC)ccc5OC)c4c3N)sc2c1.
What is the InChIKey of 3-amino-4-(2,5-dimethoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is AMINHAKXLZEXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O4S2/c1-4-39-19-10-12-22-25(15-19)40-31(34-22)35-29(36)28-27(32)26-21(20-14-18(37-2)11-13-24(20)38-3)16-23(33-30(26)41-28)17-8-6-5-7-9-17/h5-16H,4,32H2,1-3H3,(H,34,35,36).
What are the key properties of 3-amino-4-(2,5-dimethoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-4-(2,5-dimethoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 582.71 g/mol, XLogP of 7.49, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2,5-dimethoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 23743001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).