3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzonitrile

C15H13ClN2S — CID 82687712

IUPAC3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzonitrile
SMILESN#Cc1cccc(NC2CCCc3sc(Cl)cc32)c1
InChIInChI=1S/C15H13ClN2S/c16-15-8-12-13(5-2-6-14(12)19-15)18-11-4-1-3-10(7-11)9-17/h1,3-4,7-8,13,18H,2,5-6H2
InChIKeyAQLDKVJLHVHZDG-UHFFFAOYSA-N
MW288.80 g/mol
LogP4.76
Rot. Bonds2

About 3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzonitrile

3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzonitrile (PubChem CID 82687712) has the molecular formula C15H13ClN2S and a molecular weight of 288.80 g/mol. Its IUPAC name is 3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzonitrile
PubChem CID82687712
Molecular FormulaC15H13ClN2S
Molecular Weight288.80 g/mol
Exact Mass288.05
IUPAC Name3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzonitrile
SMILESN#Cc1cccc(NC2CCCc3sc(Cl)cc32)c1
InChIInChI=1S/C15H13ClN2S/c16-15-8-12-13(5-2-6-14(12)19-15)18-11-4-1-3-10(7-11)9-17/h1,3-4,7-8,13,18H,2,5-6H2
InChIKeyAQLDKVJLHVHZDG-UHFFFAOYSA-N
XLogP4.76
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzonitrile
CID 82686736
2-chloro-N-(3-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686856
2-chloro-N-(3,5-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686841
2-chloro-N-(2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686284
4-chloro-3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]benzonitrile
CID 81252415
2-chloro-5-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]benzonitrile
CID 81252580
2-chloro-N-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687709
4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylphenol
CID 82695773
4-[1-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]benzonitrile
CID 82686782
2-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686045
2-bromo-N-(3-bromophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687029
N-[4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]phenyl]acetamide
CID 82687102

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzonitrile?
The IUPAC name of 3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzonitrile (CID 82687712) is 3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzonitrile.
What is the SMILES notation for 3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzonitrile?
The canonical SMILES for 3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzonitrile is N#Cc1cccc(NC2CCCc3sc(Cl)cc32)c1.
What is the InChIKey of 3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzonitrile?
The InChIKey is AQLDKVJLHVHZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2S/c16-15-8-12-13(5-2-6-14(12)19-15)18-11-4-1-3-10(7-11)9-17/h1,3-4,7-8,13,18H,2,5-6H2.
What are the key properties of 3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzonitrile?
3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzonitrile has a molecular weight of 288.80 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzonitrile is sourced from PubChem (CID 82687712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).