4-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-3-nitrobenzonitrile

C16H14N4O3S — CID 133285288

IUPAC4-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-3-nitrobenzonitrile
SMILESN#Cc1ccc(NCC(=O)N2CCc3sccc3C2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14N4O3S/c17-8-11-1-2-13(14(7-11)20(22)23)18-9-16(21)19-5-3-15-12(10-19)4-6-24-15/h1-2,4,6-7,18H,3,5,9-10H2
InChIKeyYYRRJIMKTHQSGO-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.52
Rot. Bonds4

About 4-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-3-nitrobenzonitrile

4-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-3-nitrobenzonitrile (PubChem CID 133285288) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is 4-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-3-nitrobenzonitrile
PubChem CID133285288
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Name4-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-3-nitrobenzonitrile
SMILESN#Cc1ccc(NCC(=O)N2CCc3sccc3C2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14N4O3S/c17-8-11-1-2-13(14(7-11)20(22)23)18-9-16(21)19-5-3-15-12(10-19)4-6-24-15/h1-2,4,6-7,18H,3,5,9-10H2
InChIKeyYYRRJIMKTHQSGO-UHFFFAOYSA-N
XLogP2.52
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-3-nitrobenzonitrile with MolForge

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Related Compounds

2-(4-chloro-2-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 133285240
2-(4-acetyl-2-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 133285298
2-(2-chloro-4-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 133285238
2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-5-nitrobenzamide
CID 133285127
2-(2-bromo-4-methylanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 37253834
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2,5-dimethylanilino)ethanone
CID 37201756
2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-N-methylbenzamide
CID 41395624
4-[(2-methyl-2-methylsulfonylpropyl)amino]-3-nitrobenzonitrile
CID 79563371
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(methylamino)ethanone;hydrochloride
CID 119700093
3-[(4-cyanophenoxy)methyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]benzamide
CID 86954166
methyl 2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-4,5-dimethoxybenzoate
CID 41390300
4-[(3-methylthiophen-2-yl)methylamino]-3-nitrobenzonitrile
CID 34014220

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-3-nitrobenzonitrile?
The IUPAC name of 4-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-3-nitrobenzonitrile (CID 133285288) is 4-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-3-nitrobenzonitrile is N#Cc1ccc(NCC(=O)N2CCc3sccc3C2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-3-nitrobenzonitrile?
The InChIKey is YYRRJIMKTHQSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c17-8-11-1-2-13(14(7-11)20(22)23)18-9-16(21)19-5-3-15-12(10-19)4-6-24-15/h1-2,4,6-7,18H,3,5,9-10H2.
What are the key properties of 4-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-3-nitrobenzonitrile?
4-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-3-nitrobenzonitrile has a molecular weight of 342.38 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-3-nitrobenzonitrile is sourced from PubChem (CID 133285288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).