6-benzyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

C24H20N4O4S2 — CID 4095185

IUPAC6-benzyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)sc2c1CCN(Cc1ccccc1)C2
InChIInChI=1S/C24H20N4O4S2/c25-22(29)21-17-8-9-27(12-14-4-2-1-3-5-14)13-20(17)34-24(21)26-23(30)19-11-15-10-16(28(31)32)6-7-18(15)33-19/h1-7,10-11H,8-9,12-13H2,(H2,25,29)(H,26,30)
InChIKeyDZZUJPBPYTYVNC-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.78
Rot. Bonds6

About 6-benzyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

6-benzyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 4095185) has the molecular formula C24H20N4O4S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is 6-benzyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-benzyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
PubChem CID4095185
Molecular FormulaC24H20N4O4S2
Molecular Weight492.58 g/mol
Exact Mass492.09
IUPAC Name6-benzyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)sc2c1CCN(Cc1ccccc1)C2
InChIInChI=1S/C24H20N4O4S2/c25-22(29)21-17-8-9-27(12-14-4-2-1-3-5-14)13-20(17)34-24(21)26-23(30)19-11-15-10-16(28(31)32)6-7-18(15)33-19/h1-7,10-11H,8-9,12-13H2,(H2,25,29)(H,26,30)
InChIKeyDZZUJPBPYTYVNC-UHFFFAOYSA-N
XLogP4.78
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

2-benzamido-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
CID 16798225
2-acetamido-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 4136200
diethyl 2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4570879
6-benzyl-2-[(4-tert-butylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
CID 16798239
6-benzyl-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 4107308
6-benzyl-2-[(4-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
CID 16833107
6-benzyl-2-(propanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide chloride
CID 53313256
6-benzyl-2-(2,2-dimethylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 5103350
6-benzyl-2-[(2,6-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide chloride
CID 53313288
6-benzyl-2-[(4-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
CID 18577064
6-benzyl-2-[(3,4-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
CID 16798247
6-benzyl-2-[[(Z)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 16798286

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The IUPAC name of 6-benzyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 4095185) is 6-benzyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for 6-benzyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for 6-benzyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is NC(=O)c1c(NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)sc2c1CCN(Cc1ccccc1)C2.
What is the InChIKey of 6-benzyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The InChIKey is DZZUJPBPYTYVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4S2/c25-22(29)21-17-8-9-27(12-14-4-2-1-3-5-14)13-20(17)34-24(21)26-23(30)19-11-15-10-16(28(31)32)6-7-18(15)33-19/h1-7,10-11H,8-9,12-13H2,(H2,25,29)(H,26,30).
What are the key properties of 6-benzyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
6-benzyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 492.58 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 4095185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).