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

C21H22N2O4S — CID 19630791

IUPACethyl 4-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2ccc(NC(=O)C3CC3)cc2)cc1
InChIInChI=1S/C21H22N2O4S/c1-2-27-21(26)15-5-7-16(8-6-15)22-19(24)13-28-18-11-9-17(10-12-18)23-20(25)14-3-4-14/h5-12,14H,2-4,13H2,1H3,(H,22,24)(H,23,25)
InChIKeyYZRGAWIUYSKYLC-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.94
Rot. Bonds8

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

ethyl 4-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate (PubChem CID 19630791) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is ethyl 4-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate
PubChem CID19630791
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Nameethyl 4-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2ccc(NC(=O)C3CC3)cc2)cc1
InChIInChI=1S/C21H22N2O4S/c1-2-27-21(26)15-5-7-16(8-6-15)22-19(24)13-28-18-11-9-17(10-12-18)23-20(25)14-3-4-14/h5-12,14H,2-4,13H2,1H3,(H,22,24)(H,23,25)
InChIKeyYZRGAWIUYSKYLC-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

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Related Compounds

ethyl 4-[[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate
CID 18901321
ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2302545
N-[4-[[2-(4-tert-butylphenyl)sulfanylacetyl]amino]phenyl]cyclopropanecarboxamide
CID 26059347
ethyl 4-[[2-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 23095935
ethyl 4-[[2-[4-[(2-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 22782234
ethyl 4-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate
CID 109149492
ethyl 4-[4-(cyclohexanecarbonylamino)anilino]benzoate
CID 112989355
2-[[4-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785292
ethyl 4-[[2-[4-[(3-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 22782235
N-[4-(2-amino-2-oxoethyl)sulfanylphenyl]cyclopropanecarboxamide
CID 19317764
ethyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclohexanecarbonyl]amino]benzoate
CID 109151140
ethyl 4-[[1-(2-ethylbutanoyl)piperidine-4-carbonyl]amino]benzoate
CID 113008394

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate (CID 19630791) is ethyl 4-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2ccc(NC(=O)C3CC3)cc2)cc1.
What is the InChIKey of ethyl 4-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate?
The InChIKey is YZRGAWIUYSKYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-2-27-21(26)15-5-7-16(8-6-15)22-19(24)13-28-18-11-9-17(10-12-18)23-20(25)14-3-4-14/h5-12,14H,2-4,13H2,1H3,(H,22,24)(H,23,25).
What are the key properties of ethyl 4-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate?
ethyl 4-[[2-[4-(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-[4-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 19630791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).