2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)thiophene-3-carboxylic acid

C18H13FO3S2 — CID 58337800

IUPAC2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(CC(=O)c3cccc(F)c3)c2C(=O)O)s1
InChIInChI=1S/C18H13FO3S2/c1-10-5-6-15(24-10)13-9-23-16(17(13)18(21)22)8-14(20)11-3-2-4-12(19)7-11/h2-7,9H,8H2,1H3,(H,21,22)
InChIKeyVRHQVKDTQCXMPU-UHFFFAOYSA-N
MW360.43 g/mol
LogP5.05
Rot. Bonds5

About 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)thiophene-3-carboxylic acid

2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)thiophene-3-carboxylic acid (PubChem CID 58337800) has the molecular formula C18H13FO3S2 and a molecular weight of 360.43 g/mol. Its IUPAC name is 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)thiophene-3-carboxylic acid
PubChem CID58337800
Molecular FormulaC18H13FO3S2
Molecular Weight360.43 g/mol
Exact Mass360.03
IUPAC Name2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(CC(=O)c3cccc(F)c3)c2C(=O)O)s1
InChIInChI=1S/C18H13FO3S2/c1-10-5-6-15(24-10)13-9-23-16(17(13)18(21)22)8-14(20)11-3-2-4-12(19)7-11/h2-7,9H,8H2,1H3,(H,21,22)
InChIKeyVRHQVKDTQCXMPU-UHFFFAOYSA-N
XLogP5.05
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.43
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)thiophene-3-carboxylic acid
CID 58337842
1-(1H-benzimidazol-2-yl)ethanone;4-(1H-benzimidazol-2-yl)-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylic acid;tert-butyl 2-amino-4-(1H-benzimidazol-2-yl)thiophene-3-carboxylate;tert-butyl 4-(1H-benzimidazol-2-yl)-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylate;tert-butyl 2-cyanoacetate;sulfane
CID 160813146
2-(2-amino-1,3-thiazol-4-yl)-1-(3-fluorophenyl)ethanone
CID 116575762
1-(3-fluorophenyl)-2-(1,3-thiazol-5-yl)ethanone
CID 112642213
2-[(3-fluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 25225584
4-(4-chloro-2-fluorophenyl)-2-[2-(7-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
CID 58295301
4-(2,3-difluoro-4-methylphenyl)-2-(2-oxo-2-thieno[3,2-b]thiophen-5-ylethyl)thiophene-3-carboxylic acid
CID 58295526
(3-fluorophenyl)-(2-methyl-1,3-thiazol-4-yl)methanone
CID 105079830
1-(3-fluorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 43226524
3-[2-(3-fluorophenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one
CID 62024519
4-(4-ethylphenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 28859866
3-fluoro-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]benzamide
CID 17488005

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)thiophene-3-carboxylic acid?
The IUPAC name of 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)thiophene-3-carboxylic acid (CID 58337800) is 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)thiophene-3-carboxylic acid is Cc1ccc(-c2csc(CC(=O)c3cccc(F)c3)c2C(=O)O)s1.
What is the InChIKey of 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)thiophene-3-carboxylic acid?
The InChIKey is VRHQVKDTQCXMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FO3S2/c1-10-5-6-15(24-10)13-9-23-16(17(13)18(21)22)8-14(20)11-3-2-4-12(19)7-11/h2-7,9H,8H2,1H3,(H,21,22).
What are the key properties of 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)thiophene-3-carboxylic acid?
2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)thiophene-3-carboxylic acid has a molecular weight of 360.43 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)thiophene-3-carboxylic acid is sourced from PubChem (CID 58337800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).