4-(2-chloro-4-hydroxy-6-oxo-5-phenyl-7H-thieno[2,3-b]pyridin-3-yl)-N-methylbenzamide

C21H15ClN2O3S — CID 54747271

IUPAC4-(2-chloro-4-hydroxy-6-oxo-5-phenyl-7H-thieno[2,3-b]pyridin-3-yl)-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2c(Cl)sc3[nH]c(=O)c(-c4ccccc4)c(O)c23)cc1
InChIInChI=1S/C21H15ClN2O3S/c1-23-19(26)13-9-7-12(8-10-13)14-16-17(25)15(11-5-3-2-4-6-11)20(27)24-21(16)28-18(14)22/h2-10H,1H3,(H,23,26)(H2,24,25,27)
InChIKeyVPGDAZGJRFLBHU-UHFFFAOYSA-N
MW410.88 g/mol
LogP4.64
Rot. Bonds3

About 4-(2-chloro-4-hydroxy-6-oxo-5-phenyl-7H-thieno[2,3-b]pyridin-3-yl)-N-methylbenzamide

4-(2-chloro-4-hydroxy-6-oxo-5-phenyl-7H-thieno[2,3-b]pyridin-3-yl)-N-methylbenzamide (PubChem CID 54747271) has the molecular formula C21H15ClN2O3S and a molecular weight of 410.88 g/mol. Its IUPAC name is 4-(2-chloro-4-hydroxy-6-oxo-5-phenyl-7H-thieno[2,3-b]pyridin-3-yl)-N-methylbenzamide.

Molecular Properties

Compound Name4-(2-chloro-4-hydroxy-6-oxo-5-phenyl-7H-thieno[2,3-b]pyridin-3-yl)-N-methylbenzamide
PubChem CID54747271
Molecular FormulaC21H15ClN2O3S
Molecular Weight410.88 g/mol
Exact Mass410.05
IUPAC Name4-(2-chloro-4-hydroxy-6-oxo-5-phenyl-7H-thieno[2,3-b]pyridin-3-yl)-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2c(Cl)sc3[nH]c(=O)c(-c4ccccc4)c(O)c23)cc1
InChIInChI=1S/C21H15ClN2O3S/c1-23-19(26)13-9-7-12(8-10-13)14-16-17(25)15(11-5-3-2-4-6-11)20(27)24-21(16)28-18(14)22/h2-10H,1H3,(H,23,26)(H2,24,25,27)
InChIKeyVPGDAZGJRFLBHU-UHFFFAOYSA-N
XLogP4.64
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-hydroxy-6-oxo-5-phenyl-7H-thieno[2,3-b]pyridin-3-yl)-N-methylbenzamide?
The IUPAC name of 4-(2-chloro-4-hydroxy-6-oxo-5-phenyl-7H-thieno[2,3-b]pyridin-3-yl)-N-methylbenzamide (CID 54747271) is 4-(2-chloro-4-hydroxy-6-oxo-5-phenyl-7H-thieno[2,3-b]pyridin-3-yl)-N-methylbenzamide.
What is the SMILES notation for 4-(2-chloro-4-hydroxy-6-oxo-5-phenyl-7H-thieno[2,3-b]pyridin-3-yl)-N-methylbenzamide?
The canonical SMILES for 4-(2-chloro-4-hydroxy-6-oxo-5-phenyl-7H-thieno[2,3-b]pyridin-3-yl)-N-methylbenzamide is CNC(=O)c1ccc(-c2c(Cl)sc3[nH]c(=O)c(-c4ccccc4)c(O)c23)cc1.
What is the InChIKey of 4-(2-chloro-4-hydroxy-6-oxo-5-phenyl-7H-thieno[2,3-b]pyridin-3-yl)-N-methylbenzamide?
The InChIKey is VPGDAZGJRFLBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O3S/c1-23-19(26)13-9-7-12(8-10-13)14-16-17(25)15(11-5-3-2-4-6-11)20(27)24-21(16)28-18(14)22/h2-10H,1H3,(H,23,26)(H2,24,25,27).
What are the key properties of 4-(2-chloro-4-hydroxy-6-oxo-5-phenyl-7H-thieno[2,3-b]pyridin-3-yl)-N-methylbenzamide?
4-(2-chloro-4-hydroxy-6-oxo-5-phenyl-7H-thieno[2,3-b]pyridin-3-yl)-N-methylbenzamide has a molecular weight of 410.88 g/mol, XLogP of 4.64, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-hydroxy-6-oxo-5-phenyl-7H-thieno[2,3-b]pyridin-3-yl)-N-methylbenzamide is sourced from PubChem (CID 54747271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).