ethyl 3-[(3-chlorobenzoyl)amino]-4-oxo-4-thiophen-3-ylbutanoate

C17H16ClNO4S — CID 13105434

IUPACethyl 3-[(3-chlorobenzoyl)amino]-4-oxo-4-thiophen-3-ylbutanoate
SMILESCCOC(=O)CC(NC(=O)c1cccc(Cl)c1)C(=O)c1ccsc1
InChIInChI=1S/C17H16ClNO4S/c1-2-23-15(20)9-14(16(21)12-6-7-24-10-12)19-17(22)11-4-3-5-13(18)8-11/h3-8,10,14H,2,9H2,1H3,(H,19,22)
InChIKeyVWKGCIHAHYMBDZ-UHFFFAOYSA-N
MW365.84 g/mol
LogP3.34
Rot. Bonds7

About ethyl 3-[(3-chlorobenzoyl)amino]-4-oxo-4-thiophen-3-ylbutanoate

ethyl 3-[(3-chlorobenzoyl)amino]-4-oxo-4-thiophen-3-ylbutanoate (PubChem CID 13105434) has the molecular formula C17H16ClNO4S and a molecular weight of 365.84 g/mol. Its IUPAC name is ethyl 3-[(3-chlorobenzoyl)amino]-4-oxo-4-thiophen-3-ylbutanoate.

Molecular Properties

Compound Nameethyl 3-[(3-chlorobenzoyl)amino]-4-oxo-4-thiophen-3-ylbutanoate
PubChem CID13105434
Molecular FormulaC17H16ClNO4S
Molecular Weight365.84 g/mol
Exact Mass365.05
IUPAC Nameethyl 3-[(3-chlorobenzoyl)amino]-4-oxo-4-thiophen-3-ylbutanoate
SMILESCCOC(=O)CC(NC(=O)c1cccc(Cl)c1)C(=O)c1ccsc1
InChIInChI=1S/C17H16ClNO4S/c1-2-23-15(20)9-14(16(21)12-6-7-24-10-12)19-17(22)11-4-3-5-13(18)8-11/h3-8,10,14H,2,9H2,1H3,(H,19,22)
InChIKeyVWKGCIHAHYMBDZ-UHFFFAOYSA-N
XLogP3.34
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl N-[(3-chlorobenzoyl)amino]carbamate
CID 7979102
3-chloro-N-propan-2-ylbenzamide
CID 669184
3-chloro-N-[(2R)-1-hydroxybutan-2-yl]benzamide
CID 786712
3-chloro-N-[(2S)-1-hydroxybutan-2-yl]benzamide
CID 786711
ethyl 2-[(3-chlorobenzoyl)amino]thiophene-3-carboxylate
CID 7166979
2-[(3-chlorobenzoyl)amino]hexanoic acid
CID 43386912
2-[(3-chlorobenzoyl)amino]-3-hydroxypropanoic acid
CID 4135322
(2S)-2-[(3-chlorobenzoyl)amino]-3-hydroxypropanoic acid
CID 23793307
ethyl 2-[[2-[(3-chlorobenzoyl)amino]acetyl]-ethylamino]acetate
CID 78902099
3-chloro-N-[3-(thiophen-3-ylmethoxy)phenyl]benzamide
CID 174587955
3-chloro-N-[[(3-chlorobenzoyl)amino]-(4-ethoxyphenyl)methyl]benzamide
CID 4636503
N-(1-amino-1-oxopropan-2-yl)-3-chlorobenzamide
CID 54104367

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-chlorobenzoyl)amino]-4-oxo-4-thiophen-3-ylbutanoate?
The IUPAC name of ethyl 3-[(3-chlorobenzoyl)amino]-4-oxo-4-thiophen-3-ylbutanoate (CID 13105434) is ethyl 3-[(3-chlorobenzoyl)amino]-4-oxo-4-thiophen-3-ylbutanoate.
What is the SMILES notation for ethyl 3-[(3-chlorobenzoyl)amino]-4-oxo-4-thiophen-3-ylbutanoate?
The canonical SMILES for ethyl 3-[(3-chlorobenzoyl)amino]-4-oxo-4-thiophen-3-ylbutanoate is CCOC(=O)CC(NC(=O)c1cccc(Cl)c1)C(=O)c1ccsc1.
What is the InChIKey of ethyl 3-[(3-chlorobenzoyl)amino]-4-oxo-4-thiophen-3-ylbutanoate?
The InChIKey is VWKGCIHAHYMBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4S/c1-2-23-15(20)9-14(16(21)12-6-7-24-10-12)19-17(22)11-4-3-5-13(18)8-11/h3-8,10,14H,2,9H2,1H3,(H,19,22).
What are the key properties of ethyl 3-[(3-chlorobenzoyl)amino]-4-oxo-4-thiophen-3-ylbutanoate?
ethyl 3-[(3-chlorobenzoyl)amino]-4-oxo-4-thiophen-3-ylbutanoate has a molecular weight of 365.84 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-chlorobenzoyl)amino]-4-oxo-4-thiophen-3-ylbutanoate is sourced from PubChem (CID 13105434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).