ethyl 3-cyano-2-[(4-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C18H16N4O5S — CID 4072909

IUPACethyl 3-cyano-2-[(4-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2C#N)C1
InChIInChI=1S/C18H16N4O5S/c1-2-27-18(24)21-8-7-13-14(9-19)17(28-15(13)10-21)20-16(23)11-3-5-12(6-4-11)22(25)26/h3-6H,2,7-8,10H2,1H3,(H,20,23)
InChIKeyKQJNBCLVRIKCCY-UHFFFAOYSA-N
MW400.42 g/mol
LogP3.29
Rot. Bonds4

About ethyl 3-cyano-2-[(4-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 3-cyano-2-[(4-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 4072909) has the molecular formula C18H16N4O5S and a molecular weight of 400.42 g/mol. Its IUPAC name is ethyl 3-cyano-2-[(4-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-2-[(4-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID4072909
Molecular FormulaC18H16N4O5S
Molecular Weight400.42 g/mol
Exact Mass400.08
IUPAC Nameethyl 3-cyano-2-[(4-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2C#N)C1
InChIInChI=1S/C18H16N4O5S/c1-2-27-18(24)21-8-7-13-14(9-19)17(28-15(13)10-21)20-16(23)11-3-5-12(6-4-11)22(25)26/h3-6H,2,7-8,10H2,1H3,(H,20,23)
InChIKeyKQJNBCLVRIKCCY-UHFFFAOYSA-N
XLogP3.29
TPSA125.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
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'}

Analyze ethyl 3-cyano-2-[(4-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate with MolForge

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Related Compounds

4-cyano-N,N-diethyl-5-({3-nitro-4-methylbenzoyl}amino)-3-methyl-2-thiophenecarboxamide
CID 1220896
N-[3-Cyano-4-methyl-5-(morpholine-4-carbonyl)-thiophen-2-yl]-4-nitro-benzamide
CID 3141589
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-3-nitro-4-(4-morpholinyl)benzamide
CID 3255937
4-cyano-5-({3-nitrobenzoyl}amino)-N,N,3-trimethylthiophene-2-carboxamide
CID 1009195
4-cyano-5-[(3,5-dinitrobenzoyl)amino]-N,N,3-trimethylthiophene-2-carboxamide
CID 1758013
4-cyano-N,N-diethyl-3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2-carboxamide
CID 1130926
ethyl 3-cyano-2-(2-nitrobenzamido)-4,5-dihydrothieno[2,3-c]pyridine-6(7H)-carboxylate
CID 4671487
6-acetyl-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 3709965
ethyl 3-cyano-2-(4-fluorobenzamido)-4,5-dihydrothieno[2,3-c]pyridine-6(7H)-carboxylate
CID 4366901
6-methyl-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 76329070
ethyl 2-benzamido-3-cyano-4,5-dihydrothieno[2,3-c]pyridine-6(7H)-carboxylate
CID 4159561
(E)-ethyl 3-cyano-2-(3-(3-nitrophenyl)acrylamido)-4,5-dihydrothieno[2,3-c]pyridine-6(7H)-carboxylate
CID 6307627

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-[(4-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of ethyl 3-cyano-2-[(4-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 4072909) is ethyl 3-cyano-2-[(4-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 3-cyano-2-[(4-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for ethyl 3-cyano-2-[(4-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2C#N)C1.
What is the InChIKey of ethyl 3-cyano-2-[(4-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is KQJNBCLVRIKCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5S/c1-2-27-18(24)21-8-7-13-14(9-19)17(28-15(13)10-21)20-16(23)11-3-5-12(6-4-11)22(25)26/h3-6H,2,7-8,10H2,1H3,(H,20,23).
What are the key properties of ethyl 3-cyano-2-[(4-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
ethyl 3-cyano-2-[(4-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 400.42 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-[(4-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 4072909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).