3-[(3-oxo-5-phenylcyclohexen-1-yl)amino]thiophene-2-carbonitrile

C17H14N2OS — CID 44613966

IUPAC3-[(3-oxo-5-phenylcyclohexen-1-yl)amino]thiophene-2-carbonitrile
SMILESN#Cc1sccc1NC1=CC(=O)CC(c2ccccc2)C1
InChIInChI=1S/C17H14N2OS/c18-11-17-16(6-7-21-17)19-14-8-13(9-15(20)10-14)12-4-2-1-3-5-12/h1-7,10,13,19H,8-9H2
InChIKeyTWZSJPWMGZDXIS-UHFFFAOYSA-N
MW294.38 g/mol
LogP4.06
Rot. Bonds3

About 3-[(3-oxo-5-phenylcyclohexen-1-yl)amino]thiophene-2-carbonitrile

3-[(3-oxo-5-phenylcyclohexen-1-yl)amino]thiophene-2-carbonitrile (PubChem CID 44613966) has the molecular formula C17H14N2OS and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-[(3-oxo-5-phenylcyclohexen-1-yl)amino]thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-[(3-oxo-5-phenylcyclohexen-1-yl)amino]thiophene-2-carbonitrile
PubChem CID44613966
Molecular FormulaC17H14N2OS
Molecular Weight294.38 g/mol
Exact Mass294.08
IUPAC Name3-[(3-oxo-5-phenylcyclohexen-1-yl)amino]thiophene-2-carbonitrile
SMILESN#Cc1sccc1NC1=CC(=O)CC(c2ccccc2)C1
InChIInChI=1S/C17H14N2OS/c18-11-17-16(6-7-21-17)19-14-8-13(9-15(20)10-14)12-4-2-1-3-5-12/h1-7,10,13,19H,8-9H2
InChIKeyTWZSJPWMGZDXIS-UHFFFAOYSA-N
XLogP4.06
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-phenoxyanilino)-5-phenylcyclohex-2-en-1-one
CID 594957
(5R)-3-(2-phenoxyanilino)-5-phenylcyclohex-2-en-1-one
CID 1022756
5-phenyl-3-(2-pyrrolidin-1-ylanilino)cyclohex-2-en-1-one
CID 168515485
(5R)-3-(2-ethoxyanilino)-5-phenylcyclohex-2-en-1-one
CID 869711
3-(2,5-dimethoxyanilino)-5-phenylcyclohex-2-en-1-one
CID 3975103
(5S)-3-(4-acetylanilino)-5-phenylcyclohex-2-en-1-one
CID 40511472
3-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]anilino]-5-phenylcyclohex-2-en-1-one
CID 168580888
(5R)-3-[6-[[(5S)-3-oxo-5-phenylcyclohexen-1-yl]amino]hexylamino]-5-phenylcyclohex-2-en-1-one
CID 99641197
(5S)-3-[(4-methylpiperazin-1-yl)amino]-5-phenylcyclohex-2-en-1-one
CID 7279343
3-(2-aminopropylamino)-5-phenylcyclohex-2-en-1-one
CID 23825460
(5R)-5-(4-methoxyphenyl)-3-(2-phenylanilino)cyclohex-2-en-1-one
CID 1128178
5-(4-methoxyphenyl)-3-(2-phenylanilino)cyclohex-2-en-1-one
CID 3134430

Frequently Asked Questions

What is the IUPAC name of 3-[(3-oxo-5-phenylcyclohexen-1-yl)amino]thiophene-2-carbonitrile?
The IUPAC name of 3-[(3-oxo-5-phenylcyclohexen-1-yl)amino]thiophene-2-carbonitrile (CID 44613966) is 3-[(3-oxo-5-phenylcyclohexen-1-yl)amino]thiophene-2-carbonitrile.
What is the SMILES notation for 3-[(3-oxo-5-phenylcyclohexen-1-yl)amino]thiophene-2-carbonitrile?
The canonical SMILES for 3-[(3-oxo-5-phenylcyclohexen-1-yl)amino]thiophene-2-carbonitrile is N#Cc1sccc1NC1=CC(=O)CC(c2ccccc2)C1.
What is the InChIKey of 3-[(3-oxo-5-phenylcyclohexen-1-yl)amino]thiophene-2-carbonitrile?
The InChIKey is TWZSJPWMGZDXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2OS/c18-11-17-16(6-7-21-17)19-14-8-13(9-15(20)10-14)12-4-2-1-3-5-12/h1-7,10,13,19H,8-9H2.
What are the key properties of 3-[(3-oxo-5-phenylcyclohexen-1-yl)amino]thiophene-2-carbonitrile?
3-[(3-oxo-5-phenylcyclohexen-1-yl)amino]thiophene-2-carbonitrile has a molecular weight of 294.38 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-oxo-5-phenylcyclohexen-1-yl)amino]thiophene-2-carbonitrile is sourced from PubChem (CID 44613966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).