2-[2-(4-chlorophenyl)-5-[4-(dimethylamino)butanoyl]thiophen-3-yl]acetic acid

C18H20ClNO3S — CID 159051185

IUPAC2-[2-(4-chlorophenyl)-5-[4-(dimethylamino)butanoyl]thiophen-3-yl]acetic acid
SMILESCN(C)CCCC(=O)c1cc(CC(=O)O)c(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C18H20ClNO3S/c1-20(2)9-3-4-15(21)16-10-13(11-17(22)23)18(24-16)12-5-7-14(19)8-6-12/h5-8,10H,3-4,9,11H2,1-2H3,(H,22,23)
InChIKeyJXHCAVBXRZIDPR-UHFFFAOYSA-N
MW365.88 g/mol
LogP4.22
Rot. Bonds8

About 2-[2-(4-chlorophenyl)-5-[4-(dimethylamino)butanoyl]thiophen-3-yl]acetic acid

2-[2-(4-chlorophenyl)-5-[4-(dimethylamino)butanoyl]thiophen-3-yl]acetic acid (PubChem CID 159051185) has the molecular formula C18H20ClNO3S and a molecular weight of 365.88 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-5-[4-(dimethylamino)butanoyl]thiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-5-[4-(dimethylamino)butanoyl]thiophen-3-yl]acetic acid
PubChem CID159051185
Molecular FormulaC18H20ClNO3S
Molecular Weight365.88 g/mol
Exact Mass365.09
IUPAC Name2-[2-(4-chlorophenyl)-5-[4-(dimethylamino)butanoyl]thiophen-3-yl]acetic acid
SMILESCN(C)CCCC(=O)c1cc(CC(=O)O)c(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C18H20ClNO3S/c1-20(2)9-3-4-15(21)16-10-13(11-17(22)23)18(24-16)12-5-7-14(19)8-6-12/h5-8,10H,3-4,9,11H2,1-2H3,(H,22,23)
InChIKeyJXHCAVBXRZIDPR-UHFFFAOYSA-N
XLogP4.22
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.88
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-5-[4-(dimethylamino)butanoyl]thiophen-3-yl]acetic acid?
The IUPAC name of 2-[2-(4-chlorophenyl)-5-[4-(dimethylamino)butanoyl]thiophen-3-yl]acetic acid (CID 159051185) is 2-[2-(4-chlorophenyl)-5-[4-(dimethylamino)butanoyl]thiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-5-[4-(dimethylamino)butanoyl]thiophen-3-yl]acetic acid?
The canonical SMILES for 2-[2-(4-chlorophenyl)-5-[4-(dimethylamino)butanoyl]thiophen-3-yl]acetic acid is CN(C)CCCC(=O)c1cc(CC(=O)O)c(-c2ccc(Cl)cc2)s1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-5-[4-(dimethylamino)butanoyl]thiophen-3-yl]acetic acid?
The InChIKey is JXHCAVBXRZIDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO3S/c1-20(2)9-3-4-15(21)16-10-13(11-17(22)23)18(24-16)12-5-7-14(19)8-6-12/h5-8,10H,3-4,9,11H2,1-2H3,(H,22,23).
What are the key properties of 2-[2-(4-chlorophenyl)-5-[4-(dimethylamino)butanoyl]thiophen-3-yl]acetic acid?
2-[2-(4-chlorophenyl)-5-[4-(dimethylamino)butanoyl]thiophen-3-yl]acetic acid has a molecular weight of 365.88 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-5-[4-(dimethylamino)butanoyl]thiophen-3-yl]acetic acid is sourced from PubChem (CID 159051185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).