2-[(2-chlorobenzoyl)amino]-6-[(4-nitrophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

C22H19ClN4O4S — CID 155529250

IUPAC2-[(2-chlorobenzoyl)amino]-6-[(4-nitrophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCN(Cc1ccc([N+](=O)[O-])cc1)C2
InChIInChI=1S/C22H19ClN4O4S/c23-17-4-2-1-3-15(17)21(29)25-22-19(20(24)28)16-9-10-26(12-18(16)32-22)11-13-5-7-14(8-6-13)27(30)31/h1-8H,9-12H2,(H2,24,28)(H,25,29)
InChIKeyNXYQEVXDWXWTLB-UHFFFAOYSA-N
MW470.94 g/mol
LogP4.22
Rot. Bonds6

About 2-[(2-chlorobenzoyl)amino]-6-[(4-nitrophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

2-[(2-chlorobenzoyl)amino]-6-[(4-nitrophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 155529250) has the molecular formula C22H19ClN4O4S and a molecular weight of 470.94 g/mol. Its IUPAC name is 2-[(2-chlorobenzoyl)amino]-6-[(4-nitrophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(2-chlorobenzoyl)amino]-6-[(4-nitrophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
PubChem CID155529250
Molecular FormulaC22H19ClN4O4S
Molecular Weight470.94 g/mol
Exact Mass470.08
IUPAC Name2-[(2-chlorobenzoyl)amino]-6-[(4-nitrophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCN(Cc1ccc([N+](=O)[O-])cc1)C2
InChIInChI=1S/C22H19ClN4O4S/c23-17-4-2-1-3-15(17)21(29)25-22-19(20(24)28)16-9-10-26(12-18(16)32-22)11-13-5-7-14(8-6-13)27(30)31/h1-8H,9-12H2,(H2,24,28)(H,25,29)
InChIKeyNXYQEVXDWXWTLB-UHFFFAOYSA-N
XLogP4.22
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.94
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorobenzoyl)amino]-6-[(4-nitrophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The IUPAC name of 2-[(2-chlorobenzoyl)amino]-6-[(4-nitrophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 155529250) is 2-[(2-chlorobenzoyl)amino]-6-[(4-nitrophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for 2-[(2-chlorobenzoyl)amino]-6-[(4-nitrophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for 2-[(2-chlorobenzoyl)amino]-6-[(4-nitrophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is NC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCN(Cc1ccc([N+](=O)[O-])cc1)C2.
What is the InChIKey of 2-[(2-chlorobenzoyl)amino]-6-[(4-nitrophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The InChIKey is NXYQEVXDWXWTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O4S/c23-17-4-2-1-3-15(17)21(29)25-22-19(20(24)28)16-9-10-26(12-18(16)32-22)11-13-5-7-14(8-6-13)27(30)31/h1-8H,9-12H2,(H2,24,28)(H,25,29).
What are the key properties of 2-[(2-chlorobenzoyl)amino]-6-[(4-nitrophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
2-[(2-chlorobenzoyl)amino]-6-[(4-nitrophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 470.94 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorobenzoyl)amino]-6-[(4-nitrophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 155529250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).