methyl (3S)-3-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]amino]thiolane-3-carboxylate

C17H23N3O4S — CID 97253454

IUPACmethyl (3S)-3-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]amino]thiolane-3-carboxylate
SMILESCCNC(=O)c1cccc(NC(=O)CN[C@]2(C(=O)OC)CCSC2)c1
InChIInChI=1S/C17H23N3O4S/c1-3-18-15(22)12-5-4-6-13(9-12)20-14(21)10-19-17(16(23)24-2)7-8-25-11-17/h4-6,9,19H,3,7-8,10-11H2,1-2H3,(H,18,22)(H,20,21)/t17-/m1/s1
InChIKeyXWCOWQFZUMXBLY-QGZVFWFLSA-N
MW365.46 g/mol
LogP1.01
Rot. Bonds7

About methyl (3S)-3-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]amino]thiolane-3-carboxylate

methyl (3S)-3-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]amino]thiolane-3-carboxylate (PubChem CID 97253454) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is methyl (3S)-3-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]amino]thiolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]amino]thiolane-3-carboxylate
PubChem CID97253454
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Namemethyl (3S)-3-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]amino]thiolane-3-carboxylate
SMILESCCNC(=O)c1cccc(NC(=O)CN[C@]2(C(=O)OC)CCSC2)c1
InChIInChI=1S/C17H23N3O4S/c1-3-18-15(22)12-5-4-6-13(9-12)20-14(21)10-19-17(16(23)24-2)7-8-25-11-17/h4-6,9,19H,3,7-8,10-11H2,1-2H3,(H,18,22)(H,20,21)/t17-/m1/s1
InChIKeyXWCOWQFZUMXBLY-QGZVFWFLSA-N
XLogP1.01
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-(4-ethoxyanilino)acetyl]amino]-N-ethylbenzamide
CID 54811015
N-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 51220151
N-tert-butyl-3-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]amino]benzamide
CID 54844494
3-[[2-[4-(difluoromethoxy)anilino]acetyl]amino]-N-ethylbenzamide
CID 34067115
3-[[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]amino]-N-ethylbenzamide
CID 54837721
3-acetamido-N-ethylbenzamide
CID 17230670
4-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]amino]-3-methyl-N-propan-2-ylbenzamide
CID 60561506
N-ethyl-3-[[2-(prop-2-ynylamino)acetyl]amino]benzamide
CID 78912963
N-ethyl-3-[[2-[[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopentyl]amino]acetyl]amino]benzamide
CID 47084608
N-ethyl-3-[[2-(3-propoxyanilino)acetyl]amino]benzamide
CID 36861007
3-[[2-(2-chloro-5-methoxyanilino)acetyl]amino]-N-ethylbenzamide
CID 47079023
N-ethyl-3-[[2-(4-methoxyphenyl)acetyl]amino]benzamide
CID 17230663

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]amino]thiolane-3-carboxylate?
The IUPAC name of methyl (3S)-3-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]amino]thiolane-3-carboxylate (CID 97253454) is methyl (3S)-3-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]amino]thiolane-3-carboxylate.
What is the SMILES notation for methyl (3S)-3-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]amino]thiolane-3-carboxylate?
The canonical SMILES for methyl (3S)-3-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]amino]thiolane-3-carboxylate is CCNC(=O)c1cccc(NC(=O)CN[C@]2(C(=O)OC)CCSC2)c1.
What is the InChIKey of methyl (3S)-3-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]amino]thiolane-3-carboxylate?
The InChIKey is XWCOWQFZUMXBLY-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-3-18-15(22)12-5-4-6-13(9-12)20-14(21)10-19-17(16(23)24-2)7-8-25-11-17/h4-6,9,19H,3,7-8,10-11H2,1-2H3,(H,18,22)(H,20,21)/t17-/m1/s1.
What are the key properties of methyl (3S)-3-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]amino]thiolane-3-carboxylate?
methyl (3S)-3-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]amino]thiolane-3-carboxylate has a molecular weight of 365.46 g/mol, XLogP of 1.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]amino]thiolane-3-carboxylate is sourced from PubChem (CID 97253454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).