[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate

C20H14ClFN2O4S — CID 30118810

IUPAC[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
SMILESO=C(COC(=O)c1ccc(NC(=O)c2cccs2)cc1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C20H14ClFN2O4S/c21-13-5-8-16(15(22)10-13)24-18(25)11-28-20(27)12-3-6-14(7-4-12)23-19(26)17-2-1-9-29-17/h1-10H,11H2,(H,23,26)(H,24,25)
InChIKeyMLWBSQNPCULNCA-UHFFFAOYSA-N
MW432.86 g/mol
LogP4.59
Rot. Bonds6

About [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate (PubChem CID 30118810) has the molecular formula C20H14ClFN2O4S and a molecular weight of 432.86 g/mol. Its IUPAC name is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
PubChem CID30118810
Molecular FormulaC20H14ClFN2O4S
Molecular Weight432.86 g/mol
Exact Mass432.03
IUPAC Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
SMILESO=C(COC(=O)c1ccc(NC(=O)c2cccs2)cc1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C20H14ClFN2O4S/c21-13-5-8-16(15(22)10-13)24-18(25)11-28-20(27)12-3-6-14(7-4-12)23-19(26)17-2-1-9-29-17/h1-10H,11H2,(H,23,26)(H,24,25)
InChIKeyMLWBSQNPCULNCA-UHFFFAOYSA-N
XLogP4.59
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-chloroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7491904
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 46815244
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-bromobenzoate
CID 2625811
ethyl 2-[[2-[4-(thiophene-2-carbonylamino)benzoyl]oxyacetyl]amino]benzoate
CID 43029129
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 46815364
N-[3-(4-chloro-2-fluoroanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 17499621
2-methylprop-2-enyl 4-(thiophene-2-carbonylamino)benzoate
CID 18122532
prop-2-ynyl 4-(thiophene-2-carbonylamino)benzoate
CID 47110953
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7588489
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563629
[2-(3,4-difluoroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 3687826
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 46815212

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate?
The IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate (CID 30118810) is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate.
What is the SMILES notation for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate?
The canonical SMILES for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate is O=C(COC(=O)c1ccc(NC(=O)c2cccs2)cc1)Nc1ccc(Cl)cc1F.
What is the InChIKey of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate?
The InChIKey is MLWBSQNPCULNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN2O4S/c21-13-5-8-16(15(22)10-13)24-18(25)11-28-20(27)12-3-6-14(7-4-12)23-19(26)17-2-1-9-29-17/h1-10H,11H2,(H,23,26)(H,24,25).
What are the key properties of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate?
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate has a molecular weight of 432.86 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 30118810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).