2-[[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

C24H21NO5S — CID 18894758

IUPAC2-[[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCCOc1ccc(C(=O)CSc2cccc(NC(=O)c3ccccc3C(=O)O)c2)cc1
InChIInChI=1S/C24H21NO5S/c1-2-30-18-12-10-16(11-13-18)22(26)15-31-19-7-5-6-17(14-19)25-23(27)20-8-3-4-9-21(20)24(28)29/h3-14H,2,15H2,1H3,(H,25,27)(H,28,29)
InChIKeyQQBVZXPOKXQDCZ-UHFFFAOYSA-N
MW435.50 g/mol
LogP5.01
Rot. Bonds9

About 2-[[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18894758) has the molecular formula C24H21NO5S and a molecular weight of 435.50 g/mol. Its IUPAC name is 2-[[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID18894758
Molecular FormulaC24H21NO5S
Molecular Weight435.50 g/mol
Exact Mass435.11
IUPAC Name2-[[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCCOc1ccc(C(=O)CSc2cccc(NC(=O)c3ccccc3C(=O)O)c2)cc1
InChIInChI=1S/C24H21NO5S/c1-2-30-18-12-10-16(11-13-18)22(26)15-31-19-7-5-6-17(14-19)25-23(27)20-8-3-4-9-21(20)24(28)29/h3-14H,2,15H2,1H3,(H,25,27)(H,28,29)
InChIKeyQQBVZXPOKXQDCZ-UHFFFAOYSA-N
XLogP5.01
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.50
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide
CID 19299539
2-[(3-ethoxyphenyl)carbamoyl]benzoic acid
CID 17098079
N-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 19299647
8-[[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18894865
4-methyl-N-(3-phenacylsulfanylphenyl)benzamide
CID 19299775
N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301286
N-(3-phenacylsulfanylphenyl)acetamide
CID 19299397
2-[[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895638
N-(4-ethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316374
4-fluoro-N-[3-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19299599
N-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide
CID 18905949
4-[[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18894810

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18894758) is 2-[[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is CCOc1ccc(C(=O)CSc2cccc(NC(=O)c3ccccc3C(=O)O)c2)cc1.
What is the InChIKey of 2-[[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is QQBVZXPOKXQDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO5S/c1-2-30-18-12-10-16(11-13-18)22(26)15-31-19-7-5-6-17(14-19)25-23(27)20-8-3-4-9-21(20)24(28)29/h3-14H,2,15H2,1H3,(H,25,27)(H,28,29).
What are the key properties of 2-[[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
2-[[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 435.50 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18894758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).