(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

C17H14N4O4S2 — CID 6305122

IUPAC(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
SMILESCC(=O)N1CCc2c(sc(NC(=O)/C=C/c3ccc([N+](=O)[O-])s3)c2C#N)C1
InChIInChI=1S/C17H14N4O4S2/c1-10(22)20-7-6-12-13(8-18)17(27-14(12)9-20)19-15(23)4-2-11-3-5-16(26-11)21(24)25/h2-5H,6-7,9H2,1H3,(H,19,23)/b4-2+
InChIKeyNFPAMEDYBHJLMM-DUXPYHPUSA-N
MW402.46 g/mol
LogP3.15
Rot. Bonds4

About (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

(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 (PubChem CID 6305122) has the molecular formula C17H14N4O4S2 and a molecular weight of 402.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6305122
Molecular FormulaC17H14N4O4S2
Molecular Weight402.46 g/mol
Exact Mass402.05
IUPAC Name(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
SMILESCC(=O)N1CCc2c(sc(NC(=O)/C=C/c3ccc([N+](=O)[O-])s3)c2C#N)C1
InChIInChI=1S/C17H14N4O4S2/c1-10(22)20-7-6-12-13(8-18)17(27-14(12)9-20)19-15(23)4-2-11-3-5-16(26-11)21(24)25/h2-5H,6-7,9H2,1H3,(H,19,23)/b4-2+
InChIKeyNFPAMEDYBHJLMM-DUXPYHPUSA-N
XLogP3.15
TPSA116.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.15
H-Bond Donors ≤ 51
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-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
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 4071853
carbon dioxide;methyl 3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 158938045
3-cyano-2-[3-(2-ethylphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid
CID 69112858
3-cyano-2-[3-(2-methylphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid
CID 69112075
ethyl 3-cyano-2-[3-(3-hydroxyphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 68610729
N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-chloroacetamide
CID 71668774
[2-[3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-oxoethyl] acetate
CID 59306469
ethyl 2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 68609601
ethyl 2-[3-(2-chlorophenyl)prop-2-enoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4668972
ethyl 3-cyano-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 59306369
6-benzyl-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 4107308

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)N1CCc2c(sc(NC(=O)/C=C/c3ccc([N+](=O)[O-])s3)c2C#N)C1.
What is the InChIKey of (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?
The InChIKey is NFPAMEDYBHJLMM-DUXPYHPUSA-N. The full InChI is InChI=1S/C17H14N4O4S2/c1-10(22)20-7-6-12-13(8-18)17(27-14(12)9-20)19-15(23)4-2-11-3-5-16(26-11)21(24)25/h2-5H,6-7,9H2,1H3,(H,19,23)/b4-2+.
What are the key properties of (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?
(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 has a molecular weight of 402.46 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6305122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).