3-(carboxymethoxy)-4-chloro-5-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]thiophene-2-carboxylic acid

C20H16ClNO8S2 — CID 68833605

IUPAC3-(carboxymethoxy)-4-chloro-5-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]thiophene-2-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Cl)c2)cc1
InChIInChI=1S/C20H16ClNO8S2/c1-29-13-5-7-14(8-6-13)32(27,28)22-12-4-2-3-11(9-12)18-16(21)17(30-10-15(23)24)19(31-18)20(25)26/h2-9,22H,10H2,1H3,(H,23,24)(H,25,26)
InChIKeyOLNLNNXDQZMUCR-UHFFFAOYSA-N
MW497.93 g/mol
LogP4.04
Rot. Bonds9

About 3-(carboxymethoxy)-4-chloro-5-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-chloro-5-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]thiophene-2-carboxylic acid (PubChem CID 68833605) has the molecular formula C20H16ClNO8S2 and a molecular weight of 497.93 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-chloro-5-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]thiophene-2-carboxylic acid
PubChem CID68833605
Molecular FormulaC20H16ClNO8S2
Molecular Weight497.93 g/mol
Exact Mass497.00
IUPAC Name3-(carboxymethoxy)-4-chloro-5-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]thiophene-2-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Cl)c2)cc1
InChIInChI=1S/C20H16ClNO8S2/c1-29-13-5-7-14(8-6-13)32(27,28)22-12-4-2-3-11(9-12)18-16(21)17(30-10-15(23)24)19(31-18)20(25)26/h2-9,22H,10H2,1H3,(H,23,24)(H,25,26)
InChIKeyOLNLNNXDQZMUCR-UHFFFAOYSA-N
XLogP4.04
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.93
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-(carboxymethoxy)-4-chloro-5-[3-(4,4,4-trifluorobutanoylamino)phenyl]thiophene-2-carboxylic acid
CID 68834643
3-(carboxymethoxy)-4-chloro-5-[3-[[1-[(2-methylphenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
CID 68834869
3-(carboxymethoxy)-4-chloro-5-[3-[(2,2-dimethylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid
CID 176987850
2-[3-[(4-chlorophenyl)sulfonylamino]phenoxy]acetic acid
CID 17341772
3-(carboxymethoxy)-4-chloro-5-[3-[[1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
CID 68838037
5-[3-[[acetyl-[(4-chlorophenyl)methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
CID 68832958
3-(carboxymethoxy)-4-chloro-5-[3-[[2-(N-methoxyanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid
CID 87593102
4-methoxy-N-[3-(2H-tetrazol-5-yl)phenyl]benzenesulfonamide
CID 110720303
4-methoxy-N-phenylbenzenesulfonamide
CID 835273
2-[4-[(3-methoxyphenyl)sulfamoyl]phenyl]acetic acid
CID 69449790
N-(4,5-diphenyl-1,3-thiazol-2-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121043163
5-[3-(N-benzyl-4-hydroxyanilino)phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
CID 91273212

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]thiophene-2-carboxylic acid (CID 68833605) is 3-(carboxymethoxy)-4-chloro-5-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-chloro-5-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]thiophene-2-carboxylic acid is COc1ccc(S(=O)(=O)Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Cl)c2)cc1.
What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]thiophene-2-carboxylic acid?
The InChIKey is OLNLNNXDQZMUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO8S2/c1-29-13-5-7-14(8-6-13)32(27,28)22-12-4-2-3-11(9-12)18-16(21)17(30-10-15(23)24)19(31-18)20(25)26/h2-9,22H,10H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-chloro-5-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 497.93 g/mol, XLogP of 4.04, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-4-chloro-5-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68833605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).