4-[(5-chlorothiophen-2-yl)methylamino]-5-phenylpentanoic acid

C16H18ClNO2S — CID 120511860

IUPAC4-[(5-chlorothiophen-2-yl)methylamino]-5-phenylpentanoic acid
SMILESO=C(O)CCC(Cc1ccccc1)NCc1ccc(Cl)s1
InChIInChI=1S/C16H18ClNO2S/c17-15-8-7-14(21-15)11-18-13(6-9-16(19)20)10-12-4-2-1-3-5-12/h1-5,7-8,13,18H,6,9-11H2,(H,19,20)
InChIKeySTMHJUGXQDUYSI-UHFFFAOYSA-N
MW323.84 g/mol
LogP3.97
Rot. Bonds8

About 4-[(5-chlorothiophen-2-yl)methylamino]-5-phenylpentanoic acid

4-[(5-chlorothiophen-2-yl)methylamino]-5-phenylpentanoic acid (PubChem CID 120511860) has the molecular formula C16H18ClNO2S and a molecular weight of 323.84 g/mol. Its IUPAC name is 4-[(5-chlorothiophen-2-yl)methylamino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[(5-chlorothiophen-2-yl)methylamino]-5-phenylpentanoic acid
PubChem CID120511860
Molecular FormulaC16H18ClNO2S
Molecular Weight323.84 g/mol
Exact Mass323.07
IUPAC Name4-[(5-chlorothiophen-2-yl)methylamino]-5-phenylpentanoic acid
SMILESO=C(O)CCC(Cc1ccccc1)NCc1ccc(Cl)s1
InChIInChI=1S/C16H18ClNO2S/c17-15-8-7-14(21-15)11-18-13(6-9-16(19)20)10-12-4-2-1-3-5-12/h1-5,7-8,13,18H,6,9-11H2,(H,19,20)
InChIKeySTMHJUGXQDUYSI-UHFFFAOYSA-N
XLogP3.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.84
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-chlorothiophen-2-yl)methylamino]-3-phenylpropan-1-ol
CID 63260764
4-[3-(5-chlorothiophen-2-yl)propanoylamino]-5-phenylpentanoic acid
CID 120546600
4-[(2-chlorophenyl)methylamino]-5-phenylpentanoic acid
CID 120511981
4-[(3-chlorophenyl)methylamino]-5-phenylpentanoic acid
CID 120511853
4-[[4-(2-methylpropyl)phenyl]methylamino]-5-phenylpentanoic acid
CID 120511992
4-[(4-cyclopropylphenyl)methylamino]-5-phenylpentanoic acid
CID 122045700
4-[(4-bromophenyl)methylamino]-5-phenylpentanoic acid
CID 120512028
4-[(4-chloro-3-methylphenyl)methylamino]-5-phenylpentanoic acid
CID 120512052
4-[(3-chloro-4-methylphenyl)methylamino]-5-phenylpentanoic acid
CID 122045862
4-[(7-chloro-3-methyl-1-benzothiophen-2-yl)methylamino]-5-phenylpentanoic acid
CID 122045748
4-[(2,5-dichlorothiophene-3-carbonyl)amino]-5-phenylpentanoic acid
CID 120547272
4-[(3-methylthiophen-2-yl)methylamino]-5-phenylpentanoic acid
CID 120511953

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chlorothiophen-2-yl)methylamino]-5-phenylpentanoic acid?
The IUPAC name of 4-[(5-chlorothiophen-2-yl)methylamino]-5-phenylpentanoic acid (CID 120511860) is 4-[(5-chlorothiophen-2-yl)methylamino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[(5-chlorothiophen-2-yl)methylamino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[(5-chlorothiophen-2-yl)methylamino]-5-phenylpentanoic acid is O=C(O)CCC(Cc1ccccc1)NCc1ccc(Cl)s1.
What is the InChIKey of 4-[(5-chlorothiophen-2-yl)methylamino]-5-phenylpentanoic acid?
The InChIKey is STMHJUGXQDUYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2S/c17-15-8-7-14(21-15)11-18-13(6-9-16(19)20)10-12-4-2-1-3-5-12/h1-5,7-8,13,18H,6,9-11H2,(H,19,20).
What are the key properties of 4-[(5-chlorothiophen-2-yl)methylamino]-5-phenylpentanoic acid?
4-[(5-chlorothiophen-2-yl)methylamino]-5-phenylpentanoic acid has a molecular weight of 323.84 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chlorothiophen-2-yl)methylamino]-5-phenylpentanoic acid is sourced from PubChem (CID 120511860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).