6-acetyl-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

C17H16N4O5S2 — CID 6020953

IUPAC6-acetyl-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESCC(=O)N1CCc2c(sc(NC(=O)/C=C/c3ccc([N+](=O)[O-])s3)c2C(N)=O)C1
InChIInChI=1S/C17H16N4O5S2/c1-9(22)20-7-6-11-12(8-20)28-17(15(11)16(18)24)19-13(23)4-2-10-3-5-14(27-10)21(25)26/h2-5H,6-8H2,1H3,(H2,18,24)(H,19,23)/b4-2+
InChIKeyRTOYFAIFZWUHRH-DUXPYHPUSA-N
MW420.47 g/mol
LogP2.37
Rot. Bonds5

About 6-acetyl-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

6-acetyl-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 6020953) has the molecular formula C17H16N4O5S2 and a molecular weight of 420.47 g/mol. Its IUPAC name is 6-acetyl-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-acetyl-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
PubChem CID6020953
Molecular FormulaC17H16N4O5S2
Molecular Weight420.47 g/mol
Exact Mass420.06
IUPAC Name6-acetyl-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESCC(=O)N1CCc2c(sc(NC(=O)/C=C/c3ccc([N+](=O)[O-])s3)c2C(N)=O)C1
InChIInChI=1S/C17H16N4O5S2/c1-9(22)20-7-6-11-12(8-20)28-17(15(11)16(18)24)19-13(23)4-2-10-3-5-14(27-10)21(25)26/h2-5H,6-8H2,1H3,(H2,18,24)(H,19,23)/b4-2+
InChIKeyRTOYFAIFZWUHRH-DUXPYHPUSA-N
XLogP2.37
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.37
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

(E)-N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 6305122
6-benzyl-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 4107308
ethyl 2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3637955
5,5,7,7-tetramethyl-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide
CID 6088126
ethyl 3-carbamoyl-2-(3-thiophen-2-ylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4607035
6-acetyl-2-[(4-acetylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 3388169
2-[(5-nitrothiophene-2-carbonyl)amino]-6-N-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxamide
CID 86577297
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 4071853
2-[(5-nitrothiophene-2-carbonyl)amino]-6-(phenylcarbamothioyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 86577340
dimethyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41017926
6-acetyl-2-[(5-chlorothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 4119778
6-ethyl-2-[(5-nitrothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
CID 16813892

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The IUPAC name of 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) is 6-acetyl-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for 6-acetyl-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for 6-acetyl-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is CC(=O)N1CCc2c(sc(NC(=O)/C=C/c3ccc([N+](=O)[O-])s3)c2C(N)=O)C1.
What is the InChIKey of 6-acetyl-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The InChIKey is RTOYFAIFZWUHRH-DUXPYHPUSA-N. The full InChI is InChI=1S/C17H16N4O5S2/c1-9(22)20-7-6-11-12(8-20)28-17(15(11)16(18)24)19-13(23)4-2-10-3-5-14(27-10)21(25)26/h2-5H,6-8H2,1H3,(H2,18,24)(H,19,23)/b4-2+.
What are the key properties of 6-acetyl-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
6-acetyl-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 420.47 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 6020953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).