2-chloro-N-(2-fluoro-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C15H15ClFNOS — CID 82690514

IUPAC2-chloro-N-(2-fluoro-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCOc1ccc(F)c(NC2CCCc3sc(Cl)cc32)c1
InChIInChI=1S/C15H15ClFNOS/c1-19-9-5-6-11(17)13(7-9)18-12-3-2-4-14-10(12)8-15(16)20-14/h5-8,12,18H,2-4H2,1H3
InChIKeyKHALKYINPDQEMC-UHFFFAOYSA-N
MW311.81 g/mol
LogP5.04
Rot. Bonds3

About 2-chloro-N-(2-fluoro-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-chloro-N-(2-fluoro-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82690514) has the molecular formula C15H15ClFNOS and a molecular weight of 311.81 g/mol. Its IUPAC name is 2-chloro-N-(2-fluoro-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-chloro-N-(2-fluoro-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82690514
Molecular FormulaC15H15ClFNOS
Molecular Weight311.81 g/mol
Exact Mass311.05
IUPAC Name2-chloro-N-(2-fluoro-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCOc1ccc(F)c(NC2CCCc3sc(Cl)cc32)c1
InChIInChI=1S/C15H15ClFNOS/c1-19-9-5-6-11(17)13(7-9)18-12-3-2-4-14-10(12)8-15(16)20-14/h5-8,12,18H,2-4H2,1H3
InChIKeyKHALKYINPDQEMC-UHFFFAOYSA-N
XLogP5.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.81
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-(2-chloro-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689896
2-chloro-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686846
2-chloro-N-(2,4-dimethoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81252038
2-chloro-N-(4-chloro-2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686147
2-chloro-N-(2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686284
2-chloro-N-(2,4-dibromo-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 103411369
2-chloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82010747
2-chloro-N-(4-fluoro-3-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 114837645
2-chloro-N-(3-chloro-5-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 107363949
2-chloro-N-(3,5-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686841
N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
CID 82687532
N-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841050

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-fluoro-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-chloro-N-(2-fluoro-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82690514) is 2-chloro-N-(2-fluoro-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-chloro-N-(2-fluoro-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-chloro-N-(2-fluoro-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is COc1ccc(F)c(NC2CCCc3sc(Cl)cc32)c1.
What is the InChIKey of 2-chloro-N-(2-fluoro-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is KHALKYINPDQEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFNOS/c1-19-9-5-6-11(17)13(7-9)18-12-3-2-4-14-10(12)8-15(16)20-14/h5-8,12,18H,2-4H2,1H3.
What are the key properties of 2-chloro-N-(2-fluoro-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-chloro-N-(2-fluoro-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 311.81 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-fluoro-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82690514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).