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

C14H14ClNO2S — CID 62136632

IUPAC4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-methylbenzoic acid
SMILESCc1cc(N(C)Cc2ccc(Cl)s2)ccc1C(=O)O
InChIInChI=1S/C14H14ClNO2S/c1-9-7-10(3-5-12(9)14(17)18)16(2)8-11-4-6-13(15)19-11/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeyUDFNSWPAHQQFGO-UHFFFAOYSA-N
MW295.79 g/mol
LogP4.04
Rot. Bonds4

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

4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-methylbenzoic acid (PubChem CID 62136632) has the molecular formula C14H14ClNO2S and a molecular weight of 295.79 g/mol. Its IUPAC name is 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-methylbenzoic acid
PubChem CID62136632
Molecular FormulaC14H14ClNO2S
Molecular Weight295.79 g/mol
Exact Mass295.04
IUPAC Name4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-methylbenzoic acid
SMILESCc1cc(N(C)Cc2ccc(Cl)s2)ccc1C(=O)O
InChIInChI=1S/C14H14ClNO2S/c1-9-7-10(3-5-12(9)14(17)18)16(2)8-11-4-6-13(15)19-11/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeyUDFNSWPAHQQFGO-UHFFFAOYSA-N
XLogP4.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-methylbenzoic acid?
The IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-methylbenzoic acid (CID 62136632) is 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-methylbenzoic acid?
The canonical SMILES for 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-methylbenzoic acid is Cc1cc(N(C)Cc2ccc(Cl)s2)ccc1C(=O)O.
What is the InChIKey of 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-methylbenzoic acid?
The InChIKey is UDFNSWPAHQQFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2S/c1-9-7-10(3-5-12(9)14(17)18)16(2)8-11-4-6-13(15)19-11/h3-7H,8H2,1-2H3,(H,17,18).
What are the key properties of 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-methylbenzoic acid?
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-methylbenzoic acid has a molecular weight of 295.79 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-methylbenzoic acid is sourced from PubChem (CID 62136632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).