2-chloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C17H20ClNOS — CID 82010747

IUPAC2-chloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCOc1ccc([C@@H](C)NC2CCCc3sc(Cl)cc32)cc1
InChIInChI=1S/C17H20ClNOS/c1-11(12-6-8-13(20-2)9-7-12)19-15-4-3-5-16-14(15)10-17(18)21-16/h6-11,15,19H,3-5H2,1-2H3/t11-,15?/m1/s1
InChIKeyMZUMBKMNPXFZGU-ZRKZCGFPSA-N
MW321.87 g/mol
LogP5.14
Rot. Bonds4

About 2-chloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-chloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82010747) has the molecular formula C17H20ClNOS and a molecular weight of 321.87 g/mol. Its IUPAC name is 2-chloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-chloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82010747
Molecular FormulaC17H20ClNOS
Molecular Weight321.87 g/mol
Exact Mass321.10
IUPAC Name2-chloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCOc1ccc([C@@H](C)NC2CCCc3sc(Cl)cc32)cc1
InChIInChI=1S/C17H20ClNOS/c1-11(12-6-8-13(20-2)9-7-12)19-15-4-3-5-16-14(15)10-17(18)21-16/h6-11,15,19H,3-5H2,1-2H3/t11-,15?/m1/s1
InChIKeyMZUMBKMNPXFZGU-ZRKZCGFPSA-N
XLogP5.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.87
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-chloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-N-[(1S)-1-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82010853
2-chloro-N-[1-(4-ethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687400
2-chloro-N-(1-pyridin-4-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686741
4-[1-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]benzonitrile
CID 82686782
2-chloro-N-[(1R)-1-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82010979
N-[1-(4-bromophenyl)ethyl]-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81251736
2-chloro-N-[1-(5-methylthiophen-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690616
2-chloro-N-(2-chloro-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689896
2-chloro-N-(2-fluoro-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690514
2-bromo-N-[1-(3,4-dichlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687127
2-chloro-N-[1-(2,4-dimethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82011620
2-chloro-N-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687709

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-chloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82010747) is 2-chloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-chloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-chloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is COc1ccc([C@@H](C)NC2CCCc3sc(Cl)cc32)cc1.
What is the InChIKey of 2-chloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is MZUMBKMNPXFZGU-ZRKZCGFPSA-N. The full InChI is InChI=1S/C17H20ClNOS/c1-11(12-6-8-13(20-2)9-7-12)19-15-4-3-5-16-14(15)10-17(18)21-16/h6-11,15,19H,3-5H2,1-2H3/t11-,15?/m1/s1.
What are the key properties of 2-chloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-chloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 321.87 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82010747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).