[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate

C25H23ClN2O5S — CID 42963433

IUPAC[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate
SMILESCOc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)CCSc2ccccc2Cl)cc1
InChIInChI=1S/C25H23ClN2O5S/c1-32-21-8-4-3-7-20(21)28-25(31)17-10-12-18(13-11-17)27-23(29)16-33-24(30)14-15-34-22-9-5-2-6-19(22)26/h2-13H,14-16H2,1H3,(H,27,29)(H,28,31)
InChIKeyCUPDCJUBNUDNOE-UHFFFAOYSA-N
MW498.99 g/mol
LogP5.26
Rot. Bonds10

About [2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate

[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate (PubChem CID 42963433) has the molecular formula C25H23ClN2O5S and a molecular weight of 498.99 g/mol. Its IUPAC name is [2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate
PubChem CID42963433
Molecular FormulaC25H23ClN2O5S
Molecular Weight498.99 g/mol
Exact Mass498.10
IUPAC Name[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate
SMILESCOc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)CCSc2ccccc2Cl)cc1
InChIInChI=1S/C25H23ClN2O5S/c1-32-21-8-4-3-7-20(21)28-25(31)17-10-12-18(13-11-17)27-23(29)16-33-24(30)14-15-34-22-9-5-2-6-19(22)26/h2-13H,14-16H2,1H3,(H,27,29)(H,28,31)
InChIKeyCUPDCJUBNUDNOE-UHFFFAOYSA-N
XLogP5.26
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.99
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-carbamoylanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 35575333
[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 92535437
4-[3-(2-bromophenyl)sulfanylpropanoylamino]-N-(2-methoxyphenyl)benzamide
CID 55538942
[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] cyclopropanecarboxylate
CID 7863287
[2-(3-acetylanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 18293226
4-[[2-(4-chlorophenoxy)acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 7816201
[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 41239408
4-[[2-(2-methoxyethoxy)acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 43037458
4-[3-(2-chlorophenyl)sulfanylpropanoylamino]-N-methylbenzamide
CID 26679666
4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 4793619
4-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 4788052
N-(2-chlorophenyl)-4-[(2-methoxyacetyl)amino]benzamide
CID 1228428

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate?
The IUPAC name of [2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate (CID 42963433) is [2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate is COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)CCSc2ccccc2Cl)cc1.
What is the InChIKey of [2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate?
The InChIKey is CUPDCJUBNUDNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O5S/c1-32-21-8-4-3-7-20(21)28-25(31)17-10-12-18(13-11-17)27-23(29)16-33-24(30)14-15-34-22-9-5-2-6-19(22)26/h2-13H,14-16H2,1H3,(H,27,29)(H,28,31).
What are the key properties of [2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate?
[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate has a molecular weight of 498.99 g/mol, XLogP of 5.26, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 42963433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).