3-chloro-4-(1-thieno[3,2-b]pyridin-6-ylethylamino)benzonitrile

C16H12ClN3S — CID 107807233

IUPAC3-chloro-4-(1-thieno[3,2-b]pyridin-6-ylethylamino)benzonitrile
SMILESCC(Nc1ccc(C#N)cc1Cl)c1cnc2ccsc2c1
InChIInChI=1S/C16H12ClN3S/c1-10(12-7-16-15(19-9-12)4-5-21-16)20-14-3-2-11(8-18)6-13(14)17/h2-7,9-10,20H,1H3
InChIKeyFCTAYOAYZVFCJR-UHFFFAOYSA-N
MW313.81 g/mol
LogP4.99
Rot. Bonds3

About 3-chloro-4-(1-thieno[3,2-b]pyridin-6-ylethylamino)benzonitrile

3-chloro-4-(1-thieno[3,2-b]pyridin-6-ylethylamino)benzonitrile (PubChem CID 107807233) has the molecular formula C16H12ClN3S and a molecular weight of 313.81 g/mol. Its IUPAC name is 3-chloro-4-(1-thieno[3,2-b]pyridin-6-ylethylamino)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(1-thieno[3,2-b]pyridin-6-ylethylamino)benzonitrile
PubChem CID107807233
Molecular FormulaC16H12ClN3S
Molecular Weight313.81 g/mol
Exact Mass313.04
IUPAC Name3-chloro-4-(1-thieno[3,2-b]pyridin-6-ylethylamino)benzonitrile
SMILESCC(Nc1ccc(C#N)cc1Cl)c1cnc2ccsc2c1
InChIInChI=1S/C16H12ClN3S/c1-10(12-7-16-15(19-9-12)4-5-21-16)20-14-3-2-11(8-18)6-13(14)17/h2-7,9-10,20H,1H3
InChIKeyFCTAYOAYZVFCJR-UHFFFAOYSA-N
XLogP4.99
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-dichloro-N-(1-thieno[3,2-b]pyridin-6-ylethyl)aniline
CID 65467399
3-chloro-4-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile
CID 107807205
4-bromo-2-methyl-N-(1-thieno[3,2-b]pyridin-6-ylethyl)aniline
CID 64831111
4-fluoro-2-methyl-N-(1-thieno[3,2-b]pyridin-6-ylethyl)aniline
CID 64828369
2-fluoro-4-methyl-N-(1-thieno[3,2-b]pyridin-6-ylethyl)aniline
CID 64829176
5-chloro-2-methoxy-N-(1-thieno[3,2-b]pyridin-6-ylethyl)aniline
CID 64829156
2,5-dimethyl-N-(1-thieno[3,2-b]pyridin-6-ylethyl)aniline
CID 64829551
3-chloro-4-[1-(1,3-thiazol-5-yl)ethylamino]benzonitrile
CID 114003385
4-methyl-N-(1-thieno[3,2-b]pyridin-6-ylethyl)pyridin-3-amine
CID 64828842
2,5-dibromo-N-(1-thieno[3,2-b]pyridin-6-ylethyl)aniline
CID 64830748
4-[1-(3-aminophenyl)ethylamino]-3-chlorobenzonitrile
CID 63092617
2-methoxy-N-(1-thieno[3,2-b]pyridin-6-ylethyl)pyridin-3-amine
CID 64829776

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(1-thieno[3,2-b]pyridin-6-ylethylamino)benzonitrile?
The IUPAC name of 3-chloro-4-(1-thieno[3,2-b]pyridin-6-ylethylamino)benzonitrile (CID 107807233) is 3-chloro-4-(1-thieno[3,2-b]pyridin-6-ylethylamino)benzonitrile.
What is the SMILES notation for 3-chloro-4-(1-thieno[3,2-b]pyridin-6-ylethylamino)benzonitrile?
The canonical SMILES for 3-chloro-4-(1-thieno[3,2-b]pyridin-6-ylethylamino)benzonitrile is CC(Nc1ccc(C#N)cc1Cl)c1cnc2ccsc2c1.
What is the InChIKey of 3-chloro-4-(1-thieno[3,2-b]pyridin-6-ylethylamino)benzonitrile?
The InChIKey is FCTAYOAYZVFCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3S/c1-10(12-7-16-15(19-9-12)4-5-21-16)20-14-3-2-11(8-18)6-13(14)17/h2-7,9-10,20H,1H3.
What are the key properties of 3-chloro-4-(1-thieno[3,2-b]pyridin-6-ylethylamino)benzonitrile?
3-chloro-4-(1-thieno[3,2-b]pyridin-6-ylethylamino)benzonitrile has a molecular weight of 313.81 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(1-thieno[3,2-b]pyridin-6-ylethylamino)benzonitrile is sourced from PubChem (CID 107807233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).