ethyl 4-[[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate

C21H22N2O4S — CID 18901321

IUPACethyl 4-[[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2cccc(NC(=O)C3CC3)c2)cc1
InChIInChI=1S/C21H22N2O4S/c1-2-27-21(26)15-8-10-16(11-9-15)22-19(24)13-28-18-5-3-4-17(12-18)23-20(25)14-6-7-14/h3-5,8-12,14H,2,6-7,13H2,1H3,(H,22,24)(H,23,25)
InChIKeyPKGQFDQUIBMEKM-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.94
Rot. Bonds8

About ethyl 4-[[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate

ethyl 4-[[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate (PubChem CID 18901321) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is ethyl 4-[[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate
PubChem CID18901321
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Nameethyl 4-[[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2cccc(NC(=O)C3CC3)c2)cc1
InChIInChI=1S/C21H22N2O4S/c1-2-27-21(26)15-8-10-16(11-9-15)22-19(24)13-28-18-5-3-4-17(12-18)23-20(25)14-6-7-14/h3-5,8-12,14H,2,6-7,13H2,1H3,(H,22,24)(H,23,25)
InChIKeyPKGQFDQUIBMEKM-UHFFFAOYSA-N
XLogP3.94
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate
CID 19630791
4-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid
CID 18907682
ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2302545
ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate
CID 19305410
ethyl 4-[[2-[4-[(3-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 22782235
N-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 18907642
ethyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]benzoate
CID 9228238
ethyl 4-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate
CID 109149492
ethyl 4-[[1-[(3-bromophenyl)methyl]piperidine-4-carbonyl]amino]benzoate
CID 43919856
[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate
CID 42985627
ethyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclohexanecarbonyl]amino]benzoate
CID 109151140
N-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]cyclopropanecarboxamide
CID 19299425

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate (CID 18901321) is ethyl 4-[[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2cccc(NC(=O)C3CC3)c2)cc1.
What is the InChIKey of ethyl 4-[[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate?
The InChIKey is PKGQFDQUIBMEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-2-27-21(26)15-8-10-16(11-9-15)22-19(24)13-28-18-5-3-4-17(12-18)23-20(25)14-6-7-14/h3-5,8-12,14H,2,6-7,13H2,1H3,(H,22,24)(H,23,25).
What are the key properties of ethyl 4-[[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate?
ethyl 4-[[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate has a molecular weight of 398.48 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 18901321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).