6-benzyl-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

C22H20N4O4S2 — CID 4107308

IUPAC6-benzyl-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESNC(=O)c1c(NC(=O)C=Cc2ccc([N+](=O)[O-])s2)sc2c1CCN(Cc1ccccc1)C2
InChIInChI=1S/C22H20N4O4S2/c23-21(28)20-16-10-11-25(12-14-4-2-1-3-5-14)13-17(16)32-22(20)24-18(27)8-6-15-7-9-19(31-15)26(29)30/h1-9H,10-13H2,(H2,23,28)(H,24,27)
InChIKeyZMHWQUKHQHVSAT-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.03
Rot. Bonds7

About 6-benzyl-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

6-benzyl-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 4107308) has the molecular formula C22H20N4O4S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 6-benzyl-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-benzyl-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
PubChem CID4107308
Molecular FormulaC22H20N4O4S2
Molecular Weight468.56 g/mol
Exact Mass468.09
IUPAC Name6-benzyl-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESNC(=O)c1c(NC(=O)C=Cc2ccc([N+](=O)[O-])s2)sc2c1CCN(Cc1ccccc1)C2
InChIInChI=1S/C22H20N4O4S2/c23-21(28)20-16-10-11-25(12-14-4-2-1-3-5-14)13-17(16)32-22(20)24-18(27)8-6-15-7-9-19(31-15)26(29)30/h1-9H,10-13H2,(H2,23,28)(H,24,27)
InChIKeyZMHWQUKHQHVSAT-UHFFFAOYSA-N
XLogP4.03
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-benzyl-2-[[(Z)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 16798286
6-benzyl-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
CID 178186510
6-benzyl-2-(3-phenylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
CID 73326843
6-acetyl-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 6020953
2-acetamido-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 4136200
2-benzamido-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
CID 16798225
6-ethyl-2-(3-phenylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 3647152
2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 43950319
6-benzyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 4095185
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-[(4-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
CID 16833107

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The IUPAC name of 6-benzyl-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 4107308) is 6-benzyl-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for 6-benzyl-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for 6-benzyl-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is NC(=O)c1c(NC(=O)C=Cc2ccc([N+](=O)[O-])s2)sc2c1CCN(Cc1ccccc1)C2.
What is the InChIKey of 6-benzyl-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The InChIKey is ZMHWQUKHQHVSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S2/c23-21(28)20-16-10-11-25(12-14-4-2-1-3-5-14)13-17(16)32-22(20)24-18(27)8-6-15-7-9-19(31-15)26(29)30/h1-9H,10-13H2,(H2,23,28)(H,24,27).
What are the key properties of 6-benzyl-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
6-benzyl-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 468.56 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 4107308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).