[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate

C17H14ClNO4S — CID 31653610

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate
SMILESO=C(OCC(=O)c1ccc(Cl)s1)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C17H14ClNO4S/c18-15-8-7-14(24-15)13(20)9-23-17(22)11-3-5-12(6-4-11)19-16(21)10-1-2-10/h3-8,10H,1-2,9H2,(H,19,21)
InChIKeyUXVALELNTMSNFN-UHFFFAOYSA-N
MW363.82 g/mol
LogP3.79
Rot. Bonds6

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate (PubChem CID 31653610) has the molecular formula C17H14ClNO4S and a molecular weight of 363.82 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate
PubChem CID31653610
Molecular FormulaC17H14ClNO4S
Molecular Weight363.82 g/mol
Exact Mass363.03
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate
SMILESO=C(OCC(=O)c1ccc(Cl)s1)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C17H14ClNO4S/c18-15-8-7-14(24-15)13(20)9-23-17(22)11-3-5-12(6-4-11)19-16(21)10-1-2-10/h3-8,10H,1-2,9H2,(H,19,21)
InChIKeyUXVALELNTMSNFN-UHFFFAOYSA-N
XLogP3.79
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-hydroxybenzoate
CID 2680051
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 41216315
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204411
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 5116295
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 2510921
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 5-chlorothiophene-2-carboxylate
CID 7146518
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 29381832
methyl 4-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]benzoate
CID 26583308
[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate
CID 24671197
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943531
1-(5-chlorothiophen-2-yl)-3-cyclopropylpropane-1,3-dione
CID 63320072
2-butoxyethyl 4-(cyclopropanecarbonylamino)benzoate
CID 52709382

Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate (CID 31653610) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate is O=C(OCC(=O)c1ccc(Cl)s1)c1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate?
The InChIKey is UXVALELNTMSNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO4S/c18-15-8-7-14(24-15)13(20)9-23-17(22)11-3-5-12(6-4-11)19-16(21)10-1-2-10/h3-8,10H,1-2,9H2,(H,19,21).
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate has a molecular weight of 363.82 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate is sourced from PubChem (CID 31653610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).