2-[2-(2-methoxycarbonyl-5-phenylthiophen-3-yl)acetyl]benzoic acid

C21H16O5S — CID 58390695

IUPAC2-[2-(2-methoxycarbonyl-5-phenylthiophen-3-yl)acetyl]benzoic acid
SMILESCOC(=O)c1sc(-c2ccccc2)cc1CC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C21H16O5S/c1-26-21(25)19-14(12-18(27-19)13-7-3-2-4-8-13)11-17(22)15-9-5-6-10-16(15)20(23)24/h2-10,12H,11H2,1H3,(H,23,24)
InChIKeyDWFIWMDKSMYEKJ-UHFFFAOYSA-N
MW380.42 g/mol
LogP4.33
Rot. Bonds6

About 2-[2-(2-methoxycarbonyl-5-phenylthiophen-3-yl)acetyl]benzoic acid

2-[2-(2-methoxycarbonyl-5-phenylthiophen-3-yl)acetyl]benzoic acid (PubChem CID 58390695) has the molecular formula C21H16O5S and a molecular weight of 380.42 g/mol. Its IUPAC name is 2-[2-(2-methoxycarbonyl-5-phenylthiophen-3-yl)acetyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(2-methoxycarbonyl-5-phenylthiophen-3-yl)acetyl]benzoic acid
PubChem CID58390695
Molecular FormulaC21H16O5S
Molecular Weight380.42 g/mol
Exact Mass380.07
IUPAC Name2-[2-(2-methoxycarbonyl-5-phenylthiophen-3-yl)acetyl]benzoic acid
SMILESCOC(=O)c1sc(-c2ccccc2)cc1CC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C21H16O5S/c1-26-21(25)19-14(12-18(27-19)13-7-3-2-4-8-13)11-17(22)15-9-5-6-10-16(15)20(23)24/h2-10,12H,11H2,1H3,(H,23,24)
InChIKeyDWFIWMDKSMYEKJ-UHFFFAOYSA-N
XLogP4.33
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(2-methoxyphenyl)acetyl]benzoic acid
CID 83743438
methyl 5-phenyl-3-phenylmethoxythiophene-2-carboxylate
CID 14154188
sodium 2-methoxycarbonyl-5-phenylthiophene-3-sulfinate
CID 165455794
methyl 3-[[2-(4-methoxyphenyl)acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 8718962
methyl 3-(1-hydroxypropan-2-ylamino)-5-phenylthiophene-2-carboxylate
CID 59752386
methyl 3-[[2-(benzenesulfonamido)benzoyl]amino]-5-phenylthiophene-2-carboxylate
CID 121040700
3-(2-methylpropyl)-5-phenylthiophene-2-carboxylic acid
CID 58390725
methyl 3-[(5-bromothiophene-2-carbonyl)amino]-5-phenylthiophene-2-carboxylate
CID 5018015
methyl 4-oxo-2-phenylthiochromene-8-carboxylate
CID 13297283
2-O-[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504581
methyl 3-[[2-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-5-phenylthiophene-2-carboxylate
CID 3268360
2-hydroxy-3-[2-(2-methoxyphenyl)acetyl]benzoic acid
CID 150707382

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxycarbonyl-5-phenylthiophen-3-yl)acetyl]benzoic acid?
The IUPAC name of 2-[2-(2-methoxycarbonyl-5-phenylthiophen-3-yl)acetyl]benzoic acid (CID 58390695) is 2-[2-(2-methoxycarbonyl-5-phenylthiophen-3-yl)acetyl]benzoic acid.
What is the SMILES notation for 2-[2-(2-methoxycarbonyl-5-phenylthiophen-3-yl)acetyl]benzoic acid?
The canonical SMILES for 2-[2-(2-methoxycarbonyl-5-phenylthiophen-3-yl)acetyl]benzoic acid is COC(=O)c1sc(-c2ccccc2)cc1CC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(2-methoxycarbonyl-5-phenylthiophen-3-yl)acetyl]benzoic acid?
The InChIKey is DWFIWMDKSMYEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O5S/c1-26-21(25)19-14(12-18(27-19)13-7-3-2-4-8-13)11-17(22)15-9-5-6-10-16(15)20(23)24/h2-10,12H,11H2,1H3,(H,23,24).
What are the key properties of 2-[2-(2-methoxycarbonyl-5-phenylthiophen-3-yl)acetyl]benzoic acid?
2-[2-(2-methoxycarbonyl-5-phenylthiophen-3-yl)acetyl]benzoic acid has a molecular weight of 380.42 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxycarbonyl-5-phenylthiophen-3-yl)acetyl]benzoic acid is sourced from PubChem (CID 58390695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).