3-(carboxymethoxy)-4-methyl-5-[4-(phenylcarbamoyl)phenyl]thiophene-2-carboxylic acid

C21H17NO6S — CID 68837412

IUPAC3-(carboxymethoxy)-4-methyl-5-[4-(phenylcarbamoyl)phenyl]thiophene-2-carboxylic acid
SMILESCc1c(-c2ccc(C(=O)Nc3ccccc3)cc2)sc(C(=O)O)c1OCC(=O)O
InChIInChI=1S/C21H17NO6S/c1-12-17(28-11-16(23)24)19(21(26)27)29-18(12)13-7-9-14(10-8-13)20(25)22-15-5-3-2-4-6-15/h2-10H,11H2,1H3,(H,22,25)(H,23,24)(H,26,27)
InChIKeyQWDTZZWKMAVIIK-UHFFFAOYSA-N
MW411.44 g/mol
LogP4.14
Rot. Bonds7

About 3-(carboxymethoxy)-4-methyl-5-[4-(phenylcarbamoyl)phenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-methyl-5-[4-(phenylcarbamoyl)phenyl]thiophene-2-carboxylic acid (PubChem CID 68837412) has the molecular formula C21H17NO6S and a molecular weight of 411.44 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-methyl-5-[4-(phenylcarbamoyl)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-methyl-5-[4-(phenylcarbamoyl)phenyl]thiophene-2-carboxylic acid
PubChem CID68837412
Molecular FormulaC21H17NO6S
Molecular Weight411.44 g/mol
Exact Mass411.08
IUPAC Name3-(carboxymethoxy)-4-methyl-5-[4-(phenylcarbamoyl)phenyl]thiophene-2-carboxylic acid
SMILESCc1c(-c2ccc(C(=O)Nc3ccccc3)cc2)sc(C(=O)O)c1OCC(=O)O
InChIInChI=1S/C21H17NO6S/c1-12-17(28-11-16(23)24)19(21(26)27)29-18(12)13-7-9-14(10-8-13)20(25)22-15-5-3-2-4-6-15/h2-10H,11H2,1H3,(H,22,25)(H,23,24)(H,26,27)
InChIKeyQWDTZZWKMAVIIK-UHFFFAOYSA-N
XLogP4.14
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid
CID 68834187
3-(carboxymethoxy)-5-[3-(ethylsulfonylamino)phenyl]-4-methylthiophene-2-carboxylic acid
CID 68833726
2-[4-(phenylcarbamoyl)phenoxy]acetic acid
CID 28762607
3-(carboxymethoxy)-5-[3-[(1-cyclohexyl-2-oxopropyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68833878
3-(carboxymethoxy)-4-methyl-5-[3-[[1-[(2-methylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid
CID 68835025
3-(carboxymethoxy)-5-[3-[(3-fluoro-4-methylanilino)methyl]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68835244
4-bromo-3-(carboxymethoxy)-5-[3-(furan-3-carbonylamino)phenyl]thiophene-2-carboxylic acid
CID 68832987
3-(carboxymethoxy)-4-methyl-5-[3-[[1-[(3-phenoxyphenyl)carbamoyl]piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid
CID 68835271
2-(4-benzamidophenoxy)acetic acid
CID 3830392
5-(3-aminophenyl)-3-ethoxy-4-methylthiophene-2-carboxylic acid
CID 167471153
4-[(2-anilino-2-oxoethyl)amino]-N-(4-methoxyphenyl)benzamide
CID 9083996
4-bromo-3-(carboxymethoxy)-5-[4-[phenyl(trifluoromethyl)carbamoyl]phenyl]thiophene-2-carboxylic acid
CID 90830776

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-methyl-5-[4-(phenylcarbamoyl)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-methyl-5-[4-(phenylcarbamoyl)phenyl]thiophene-2-carboxylic acid (CID 68837412) is 3-(carboxymethoxy)-4-methyl-5-[4-(phenylcarbamoyl)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-methyl-5-[4-(phenylcarbamoyl)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-methyl-5-[4-(phenylcarbamoyl)phenyl]thiophene-2-carboxylic acid is Cc1c(-c2ccc(C(=O)Nc3ccccc3)cc2)sc(C(=O)O)c1OCC(=O)O.
What is the InChIKey of 3-(carboxymethoxy)-4-methyl-5-[4-(phenylcarbamoyl)phenyl]thiophene-2-carboxylic acid?
The InChIKey is QWDTZZWKMAVIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO6S/c1-12-17(28-11-16(23)24)19(21(26)27)29-18(12)13-7-9-14(10-8-13)20(25)22-15-5-3-2-4-6-15/h2-10H,11H2,1H3,(H,22,25)(H,23,24)(H,26,27).
What are the key properties of 3-(carboxymethoxy)-4-methyl-5-[4-(phenylcarbamoyl)phenyl]thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-methyl-5-[4-(phenylcarbamoyl)phenyl]thiophene-2-carboxylic acid has a molecular weight of 411.44 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-4-methyl-5-[4-(phenylcarbamoyl)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68837412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).