4-chloro-2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)benzonitrile

C16H13ClN2S — CID 79222333

IUPAC4-chloro-2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(Cl)cc1NCC1Cc2ccccc2S1
InChIInChI=1S/C16H13ClN2S/c17-13-6-5-12(9-18)15(8-13)19-10-14-7-11-3-1-2-4-16(11)20-14/h1-6,8,14,19H,7,10H2
InChIKeyPXVXITGCRIAHJM-UHFFFAOYSA-N
MW300.81 g/mol
LogP4.34
Rot. Bonds3

About 4-chloro-2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)benzonitrile

4-chloro-2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)benzonitrile (PubChem CID 79222333) has the molecular formula C16H13ClN2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 4-chloro-2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name4-chloro-2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)benzonitrile
PubChem CID79222333
Molecular FormulaC16H13ClN2S
Molecular Weight300.81 g/mol
Exact Mass300.05
IUPAC Name4-chloro-2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(Cl)cc1NCC1Cc2ccccc2S1
InChIInChI=1S/C16H13ClN2S/c17-13-6-5-12(9-18)15(8-13)19-10-14-7-11-3-1-2-4-16(11)20-14/h1-6,8,14,19H,7,10H2
InChIKeyPXVXITGCRIAHJM-UHFFFAOYSA-N
XLogP4.34
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-fluoroaniline
CID 79222390
2-bromo-3-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)aniline
CID 103479061
4-chloro-2-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 43681545
4-chloro-2-[(4-methylcyclohexyl)methylamino]benzonitrile
CID 63511847
3-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluoroaniline
CID 104777667
2-(benzylamino)-4-chlorobenzonitrile
CID 43681577
4-chloro-2-[(2-phenyloxolan-3-yl)methylamino]benzonitrile
CID 133353309
N-(5-chloro-2-cyanophenyl)-2,3-dihydro-1H-indene-2-carboxamide
CID 106892899
4-chloro-2-[(3-hydroxycyclopentyl)methylamino]benzonitrile
CID 103269778
4-chloro-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)benzonitrile
CID 43780560
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-iodoaniline
CID 79213442
2,6-dibromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylaniline
CID 79213445

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)benzonitrile?
The IUPAC name of 4-chloro-2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)benzonitrile (CID 79222333) is 4-chloro-2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)benzonitrile.
What is the SMILES notation for 4-chloro-2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)benzonitrile?
The canonical SMILES for 4-chloro-2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)benzonitrile is N#Cc1ccc(Cl)cc1NCC1Cc2ccccc2S1.
What is the InChIKey of 4-chloro-2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)benzonitrile?
The InChIKey is PXVXITGCRIAHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2S/c17-13-6-5-12(9-18)15(8-13)19-10-14-7-11-3-1-2-4-16(11)20-14/h1-6,8,14,19H,7,10H2.
What are the key properties of 4-chloro-2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)benzonitrile?
4-chloro-2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)benzonitrile has a molecular weight of 300.81 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)benzonitrile is sourced from PubChem (CID 79222333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).