2-(4-chlorophenyl)-4-[2-(5-methylpyrimidin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid

C18H13ClN2O3S — CID 58191196

IUPAC2-(4-chlorophenyl)-4-[2-(5-methylpyrimidin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
SMILESCc1cnc(C(=O)Cc2csc(-c3ccc(Cl)cc3)c2C(=O)O)nc1
InChIInChI=1S/C18H13ClN2O3S/c1-10-7-20-17(21-8-10)14(22)6-12-9-25-16(15(12)18(23)24)11-2-4-13(19)5-3-11/h2-5,7-9H,6H2,1H3,(H,23,24)
InChIKeyAGEJUOHZGMIINB-UHFFFAOYSA-N
MW372.83 g/mol
LogP4.29
Rot. Bonds5

About 2-(4-chlorophenyl)-4-[2-(5-methylpyrimidin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid

2-(4-chlorophenyl)-4-[2-(5-methylpyrimidin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid (PubChem CID 58191196) has the molecular formula C18H13ClN2O3S and a molecular weight of 372.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[2-(5-methylpyrimidin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-[2-(5-methylpyrimidin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
PubChem CID58191196
Molecular FormulaC18H13ClN2O3S
Molecular Weight372.83 g/mol
Exact Mass372.03
IUPAC Name2-(4-chlorophenyl)-4-[2-(5-methylpyrimidin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
SMILESCc1cnc(C(=O)Cc2csc(-c3ccc(Cl)cc3)c2C(=O)O)nc1
InChIInChI=1S/C18H13ClN2O3S/c1-10-7-20-17(21-8-10)14(22)6-12-9-25-16(15(12)18(23)24)11-2-4-13(19)5-3-11/h2-5,7-9H,6H2,1H3,(H,23,24)
InChIKeyAGEJUOHZGMIINB-UHFFFAOYSA-N
XLogP4.29
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.83
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)-4-[2-oxo-2-(5-phenylpyrimidin-2-yl)ethyl]thiophene-3-carboxylic acid
CID 58191357
2-(4-chlorophenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
CID 58191684
2-(4-chlorophenyl)-4-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]thiophene-3-carboxylic acid
CID 58191601
2-(4-chlorophenyl)-4-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 58191544
4-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-(4-cyclohexyl-2-oxobutyl)thiophene-3-carboxylic acid
CID 158968480
4-(4-chlorophenyl)-2-(2-oxo-2-quinoxalin-2-ylethyl)thiophene-3-carboxylic acid
CID 58295460
4-(4-chlorophenyl)-2-[2-(6-methylpyridazin-3-yl)-2-oxoethyl]thiophene-3-carboxylic acid
CID 58295624
[5-(4-chlorophenyl)-1,3-thiazol-4-yl]methanol
CID 170459033
(3-chlorothiophen-2-yl)-(5-methylpyrimidin-2-yl)methanone
CID 107359425
2-(4-chlorophenyl)-4-[(4-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 67052256
5-(4-chlorophenyl)-4-ethylthiophene-2-carboxylic acid
CID 7018688
2-(6-chloro-3-pyridinyl)-4-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 58191464

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-[2-(5-methylpyrimidin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)-4-[2-(5-methylpyrimidin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid (CID 58191196) is 2-(4-chlorophenyl)-4-[2-(5-methylpyrimidin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[2-(5-methylpyrimidin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)-4-[2-(5-methylpyrimidin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid is Cc1cnc(C(=O)Cc2csc(-c3ccc(Cl)cc3)c2C(=O)O)nc1.
What is the InChIKey of 2-(4-chlorophenyl)-4-[2-(5-methylpyrimidin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?
The InChIKey is AGEJUOHZGMIINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O3S/c1-10-7-20-17(21-8-10)14(22)6-12-9-25-16(15(12)18(23)24)11-2-4-13(19)5-3-11/h2-5,7-9H,6H2,1H3,(H,23,24).
What are the key properties of 2-(4-chlorophenyl)-4-[2-(5-methylpyrimidin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?
2-(4-chlorophenyl)-4-[2-(5-methylpyrimidin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid has a molecular weight of 372.83 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-[2-(5-methylpyrimidin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 58191196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).