2-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-cyclopropyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide

C21H20ClN3O5S2 — CID 56951955

IUPAC2-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-cyclopropyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)CSc1sc2c(O)cc(=O)[nH]c2c1C(=O)NC1CC1
InChIInChI=1S/C21H20ClN3O5S2/c1-9-5-12(14(30-2)6-11(9)22)24-16(28)8-31-21-17(20(29)23-10-3-4-10)18-19(32-21)13(26)7-15(27)25-18/h5-7,10H,3-4,8H2,1-2H3,(H,23,29)(H,24,28)(H2,25,26,27)
InChIKeyYZDQVOIIZKIYBQ-UHFFFAOYSA-N
MW493.99 g/mol
LogP3.89
Rot. Bonds7

About 2-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-cyclopropyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide

2-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-cyclopropyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide (PubChem CID 56951955) has the molecular formula C21H20ClN3O5S2 and a molecular weight of 493.99 g/mol. Its IUPAC name is 2-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-cyclopropyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-cyclopropyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide
PubChem CID56951955
Molecular FormulaC21H20ClN3O5S2
Molecular Weight493.99 g/mol
Exact Mass493.05
IUPAC Name2-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-cyclopropyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)CSc1sc2c(O)cc(=O)[nH]c2c1C(=O)NC1CC1
InChIInChI=1S/C21H20ClN3O5S2/c1-9-5-12(14(30-2)6-11(9)22)24-16(28)8-31-21-17(20(29)23-10-3-4-10)18-19(32-21)13(26)7-15(27)25-18/h5-7,10H,3-4,8H2,1-2H3,(H,23,29)(H,24,28)(H2,25,26,27)
InChIKeyYZDQVOIIZKIYBQ-UHFFFAOYSA-N
XLogP3.89
TPSA120.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.99
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-cyclopropyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide with MolForge

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Related Compounds

2-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-7-hydroxy-N-(3-methoxypropyl)-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide
CID 56951964
N-cyclopropyl-7-hydroxy-5-oxo-2-phenacylsulfanyl-4H-thieno[3,2-b]pyridine-3-carboxamide
CID 56951954
N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenylsulfanylacetamide
CID 895197
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135546879
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(methylamino)acetamide
CID 24702273
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 2088056
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9440214
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 7225858
N-(4-chloro-2-methoxy-5-methylphenyl)-2-naphthalen-2-ylsulfanylacetamide
CID 7402984
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 2465552
N-(4-chloro-2-methoxy-5-methylphenyl)-4-oxopentanamide
CID 60637672
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 23931648

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-cyclopropyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
The IUPAC name of 2-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-cyclopropyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide (CID 56951955) is 2-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-cyclopropyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for 2-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-cyclopropyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for 2-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-cyclopropyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide is COc1cc(Cl)c(C)cc1NC(=O)CSc1sc2c(O)cc(=O)[nH]c2c1C(=O)NC1CC1.
What is the InChIKey of 2-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-cyclopropyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
The InChIKey is YZDQVOIIZKIYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O5S2/c1-9-5-12(14(30-2)6-11(9)22)24-16(28)8-31-21-17(20(29)23-10-3-4-10)18-19(32-21)13(26)7-15(27)25-18/h5-7,10H,3-4,8H2,1-2H3,(H,23,29)(H,24,28)(H2,25,26,27).
What are the key properties of 2-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-cyclopropyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
2-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-cyclopropyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide has a molecular weight of 493.99 g/mol, XLogP of 3.89, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-cyclopropyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 56951955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).