4-[(7-chloro-3-methyl-1-benzothiophen-2-yl)methylamino]-5-phenylpentanoic acid

C21H22ClNO2S — CID 122045748

IUPAC4-[(7-chloro-3-methyl-1-benzothiophen-2-yl)methylamino]-5-phenylpentanoic acid
SMILESCc1c(CNC(CCC(=O)O)Cc2ccccc2)sc2c(Cl)cccc12
InChIInChI=1S/C21H22ClNO2S/c1-14-17-8-5-9-18(22)21(17)26-19(14)13-23-16(10-11-20(24)25)12-15-6-3-2-4-7-15/h2-9,16,23H,10-13H2,1H3,(H,24,25)
InChIKeyFXKXHRCDHWONGB-UHFFFAOYSA-N
MW387.93 g/mol
LogP5.43
Rot. Bonds8

About 4-[(7-chloro-3-methyl-1-benzothiophen-2-yl)methylamino]-5-phenylpentanoic acid

4-[(7-chloro-3-methyl-1-benzothiophen-2-yl)methylamino]-5-phenylpentanoic acid (PubChem CID 122045748) has the molecular formula C21H22ClNO2S and a molecular weight of 387.93 g/mol. Its IUPAC name is 4-[(7-chloro-3-methyl-1-benzothiophen-2-yl)methylamino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[(7-chloro-3-methyl-1-benzothiophen-2-yl)methylamino]-5-phenylpentanoic acid
PubChem CID122045748
Molecular FormulaC21H22ClNO2S
Molecular Weight387.93 g/mol
Exact Mass387.11
IUPAC Name4-[(7-chloro-3-methyl-1-benzothiophen-2-yl)methylamino]-5-phenylpentanoic acid
SMILESCc1c(CNC(CCC(=O)O)Cc2ccccc2)sc2c(Cl)cccc12
InChIInChI=1S/C21H22ClNO2S/c1-14-17-8-5-9-18(22)21(17)26-19(14)13-23-16(10-11-20(24)25)12-15-6-3-2-4-7-15/h2-9,16,23H,10-13H2,1H3,(H,24,25)
InChIKeyFXKXHRCDHWONGB-UHFFFAOYSA-N
XLogP5.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.93
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-chlorophenyl)methylamino]-5-phenylpentanoic acid
CID 120511981
4-[(3-methylthiophen-2-yl)methylamino]-5-phenylpentanoic acid
CID 120511953
4-[(3-chloro-4-methylphenyl)methylamino]-5-phenylpentanoic acid
CID 122045862
4-[(4-chloro-3-methylphenyl)methylamino]-5-phenylpentanoic acid
CID 120512052
4-[(5-chlorothiophen-2-yl)methylamino]-5-phenylpentanoic acid
CID 120511860
4-[(3-chlorophenyl)methylamino]-5-phenylpentanoic acid
CID 120511853
4-[[4-(2-methylpropyl)phenyl]methylamino]-5-phenylpentanoic acid
CID 120511992
4-[(4-bromophenyl)methylamino]-5-phenylpentanoic acid
CID 120512028
4-[(2-methyl-3-phenylpropyl)amino]-5-phenylpentanoic acid
CID 122045966
4-[(4-fluoro-3-methylphenyl)methylamino]-5-phenylpentanoic acid
CID 120511962
4-[(2,3-dimethylbenzoyl)amino]-5-phenylpentanoic acid
CID 120547076
4-[[4-(methylcarbamoyl)phenyl]methylamino]-5-phenylpentanoic acid
CID 120511914

Frequently Asked Questions

What is the IUPAC name of 4-[(7-chloro-3-methyl-1-benzothiophen-2-yl)methylamino]-5-phenylpentanoic acid?
The IUPAC name of 4-[(7-chloro-3-methyl-1-benzothiophen-2-yl)methylamino]-5-phenylpentanoic acid (CID 122045748) is 4-[(7-chloro-3-methyl-1-benzothiophen-2-yl)methylamino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[(7-chloro-3-methyl-1-benzothiophen-2-yl)methylamino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[(7-chloro-3-methyl-1-benzothiophen-2-yl)methylamino]-5-phenylpentanoic acid is Cc1c(CNC(CCC(=O)O)Cc2ccccc2)sc2c(Cl)cccc12.
What is the InChIKey of 4-[(7-chloro-3-methyl-1-benzothiophen-2-yl)methylamino]-5-phenylpentanoic acid?
The InChIKey is FXKXHRCDHWONGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO2S/c1-14-17-8-5-9-18(22)21(17)26-19(14)13-23-16(10-11-20(24)25)12-15-6-3-2-4-7-15/h2-9,16,23H,10-13H2,1H3,(H,24,25).
What are the key properties of 4-[(7-chloro-3-methyl-1-benzothiophen-2-yl)methylamino]-5-phenylpentanoic acid?
4-[(7-chloro-3-methyl-1-benzothiophen-2-yl)methylamino]-5-phenylpentanoic acid has a molecular weight of 387.93 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-chloro-3-methyl-1-benzothiophen-2-yl)methylamino]-5-phenylpentanoic acid is sourced from PubChem (CID 122045748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).