4-[[5-(3-chlorophenyl)-4-methylthiophene-2-carbonyl]-methylamino]butanoic acid

C17H18ClNO3S — CID 119347016

IUPAC4-[[5-(3-chlorophenyl)-4-methylthiophene-2-carbonyl]-methylamino]butanoic acid
SMILESCc1cc(C(=O)N(C)CCCC(=O)O)sc1-c1cccc(Cl)c1
InChIInChI=1S/C17H18ClNO3S/c1-11-9-14(17(22)19(2)8-4-7-15(20)21)23-16(11)12-5-3-6-13(18)10-12/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,20,21)
InChIKeyYOHBYGZCOFNFFF-UHFFFAOYSA-N
MW351.86 g/mol
LogP4.31
Rot. Bonds6

About 4-[[5-(3-chlorophenyl)-4-methylthiophene-2-carbonyl]-methylamino]butanoic acid

4-[[5-(3-chlorophenyl)-4-methylthiophene-2-carbonyl]-methylamino]butanoic acid (PubChem CID 119347016) has the molecular formula C17H18ClNO3S and a molecular weight of 351.86 g/mol. Its IUPAC name is 4-[[5-(3-chlorophenyl)-4-methylthiophene-2-carbonyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[5-(3-chlorophenyl)-4-methylthiophene-2-carbonyl]-methylamino]butanoic acid
PubChem CID119347016
Molecular FormulaC17H18ClNO3S
Molecular Weight351.86 g/mol
Exact Mass351.07
IUPAC Name4-[[5-(3-chlorophenyl)-4-methylthiophene-2-carbonyl]-methylamino]butanoic acid
SMILESCc1cc(C(=O)N(C)CCCC(=O)O)sc1-c1cccc(Cl)c1
InChIInChI=1S/C17H18ClNO3S/c1-11-9-14(17(22)19(2)8-4-7-15(20)21)23-16(11)12-5-3-6-13(18)10-12/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,20,21)
InChIKeyYOHBYGZCOFNFFF-UHFFFAOYSA-N
XLogP4.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-chlorophenyl)-4-methylthiophene-2-carbonyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[5-(3-chlorophenyl)-4-methylthiophene-2-carbonyl]-methylamino]butanoic acid (CID 119347016) is 4-[[5-(3-chlorophenyl)-4-methylthiophene-2-carbonyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[5-(3-chlorophenyl)-4-methylthiophene-2-carbonyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[5-(3-chlorophenyl)-4-methylthiophene-2-carbonyl]-methylamino]butanoic acid is Cc1cc(C(=O)N(C)CCCC(=O)O)sc1-c1cccc(Cl)c1.
What is the InChIKey of 4-[[5-(3-chlorophenyl)-4-methylthiophene-2-carbonyl]-methylamino]butanoic acid?
The InChIKey is YOHBYGZCOFNFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3S/c1-11-9-14(17(22)19(2)8-4-7-15(20)21)23-16(11)12-5-3-6-13(18)10-12/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,20,21).
What are the key properties of 4-[[5-(3-chlorophenyl)-4-methylthiophene-2-carbonyl]-methylamino]butanoic acid?
4-[[5-(3-chlorophenyl)-4-methylthiophene-2-carbonyl]-methylamino]butanoic acid has a molecular weight of 351.86 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-chlorophenyl)-4-methylthiophene-2-carbonyl]-methylamino]butanoic acid is sourced from PubChem (CID 119347016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).