2-[[2-[(4-methoxycarbonyl-2,5-dihydrothiophen-3-yl)amino]phenyl]carbamoyl]benzoic acid

C20H18N2O5S — CID 2811691

IUPAC2-[[2-[(4-methoxycarbonyl-2,5-dihydrothiophen-3-yl)amino]phenyl]carbamoyl]benzoic acid
SMILESCOC(=O)C1=C(Nc2ccccc2NC(=O)c2ccccc2C(=O)O)CSC1
InChIInChI=1S/C20H18N2O5S/c1-27-20(26)14-10-28-11-17(14)21-15-8-4-5-9-16(15)22-18(23)12-6-2-3-7-13(12)19(24)25/h2-9,21H,10-11H2,1H3,(H,22,23)(H,24,25)
InChIKeyHSJSHDCXJDEMFE-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.22
Rot. Bonds6

About 2-[[2-[(4-methoxycarbonyl-2,5-dihydrothiophen-3-yl)amino]phenyl]carbamoyl]benzoic acid

2-[[2-[(4-methoxycarbonyl-2,5-dihydrothiophen-3-yl)amino]phenyl]carbamoyl]benzoic acid (PubChem CID 2811691) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-[[2-[(4-methoxycarbonyl-2,5-dihydrothiophen-3-yl)amino]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-[(4-methoxycarbonyl-2,5-dihydrothiophen-3-yl)amino]phenyl]carbamoyl]benzoic acid
PubChem CID2811691
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Name2-[[2-[(4-methoxycarbonyl-2,5-dihydrothiophen-3-yl)amino]phenyl]carbamoyl]benzoic acid
SMILESCOC(=O)C1=C(Nc2ccccc2NC(=O)c2ccccc2C(=O)O)CSC1
InChIInChI=1S/C20H18N2O5S/c1-27-20(26)14-10-28-11-17(14)21-15-8-4-5-9-16(15)22-18(23)12-6-2-3-7-13(12)19(24)25/h2-9,21H,10-11H2,1H3,(H,22,23)(H,24,25)
InChIKeyHSJSHDCXJDEMFE-UHFFFAOYSA-N
XLogP3.22
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-methoxycarbonyl-2,5-dihydrothiophen-3-yl)amino]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[2-[(4-methoxycarbonyl-2,5-dihydrothiophen-3-yl)amino]phenyl]carbamoyl]benzoic acid (CID 2811691) is 2-[[2-[(4-methoxycarbonyl-2,5-dihydrothiophen-3-yl)amino]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[2-[(4-methoxycarbonyl-2,5-dihydrothiophen-3-yl)amino]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[2-[(4-methoxycarbonyl-2,5-dihydrothiophen-3-yl)amino]phenyl]carbamoyl]benzoic acid is COC(=O)C1=C(Nc2ccccc2NC(=O)c2ccccc2C(=O)O)CSC1.
What is the InChIKey of 2-[[2-[(4-methoxycarbonyl-2,5-dihydrothiophen-3-yl)amino]phenyl]carbamoyl]benzoic acid?
The InChIKey is HSJSHDCXJDEMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-27-20(26)14-10-28-11-17(14)21-15-8-4-5-9-16(15)22-18(23)12-6-2-3-7-13(12)19(24)25/h2-9,21H,10-11H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-[[2-[(4-methoxycarbonyl-2,5-dihydrothiophen-3-yl)amino]phenyl]carbamoyl]benzoic acid?
2-[[2-[(4-methoxycarbonyl-2,5-dihydrothiophen-3-yl)amino]phenyl]carbamoyl]benzoic acid has a molecular weight of 398.44 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-methoxycarbonyl-2,5-dihydrothiophen-3-yl)amino]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 2811691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).