2-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C16H15FN2S — CID 956443

IUPAC2-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(NCc2ccccc2F)sc2c1CCCC2
InChIInChI=1S/C16H15FN2S/c17-14-7-3-1-5-11(14)10-19-16-13(9-18)12-6-2-4-8-15(12)20-16/h1,3,5,7,19H,2,4,6,8,10H2
InChIKeyMSFKRJNGWQCHTI-UHFFFAOYSA-N
MW286.37 g/mol
LogP4.25
Rot. Bonds3

About 2-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 956443) has the molecular formula C16H15FN2S and a molecular weight of 286.37 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID956443
Molecular FormulaC16H15FN2S
Molecular Weight286.37 g/mol
Exact Mass286.09
IUPAC Name2-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(NCc2ccccc2F)sc2c1CCCC2
InChIInChI=1S/C16H15FN2S/c17-14-7-3-1-5-11(14)10-19-16-13(9-18)12-6-2-4-8-15(12)20-16/h1,3,5,7,19H,2,4,6,8,10H2
InChIKeyMSFKRJNGWQCHTI-UHFFFAOYSA-N
XLogP4.25
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Amino-4,5,6,7-tetrahydro-6-(phenylmethyl)thieno(2,3-c)pyridine-3-carbonitrile
CID 562794
1-(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-prop-2-en-1-ylthiourea
CID 2220316
1-Benzyl-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea
CID 163184715
2-Amino-6-phenethyl-4,5,6,7-tetrahydro-thieno[2,3-c]pyridine-3-carbonitrile
CID 773666
2-(Methylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 826484
4-(4-Fluorophenyl)-2-(methylamino)thiophene-3-carbonitrile
CID 44392699
2-(4-Fluoroanilino)-1-benzothiophene-3-carbonitrile
CID 166635441
2-{[(benzylsulfanyl)methyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
CID 4440176
5-Amino-3-(4-fluorophenyl)-4-phenylthiophene-2-carbonitrile
CID 172418449
2-(Ethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 57355508
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-N'-(4-fluorophenyl)thiourea
CID 681187
2-{[4-(Dimethylamino)benzyl]amino}-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carbonitrile
CID 1724363

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 956443) is 2-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is N#Cc1c(NCc2ccccc2F)sc2c1CCCC2.
What is the InChIKey of 2-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is MSFKRJNGWQCHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2S/c17-14-7-3-1-5-11(14)10-19-16-13(9-18)12-6-2-4-8-15(12)20-16/h1,3,5,7,19H,2,4,6,8,10H2.
What are the key properties of 2-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 286.37 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 956443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).