[4-[[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylbenzoyl]amino]thiophen-3-yl] methyl carbonate

C27H19ClF2N2O5S — CID 67457451

IUPAC[4-[[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylbenzoyl]amino]thiophen-3-yl] methyl carbonate
SMILESCOC(=O)Oc1cscc1NC(=O)c1ccc(C)c(C(=O)c2ccc(Nc3ccc(F)cc3F)cc2Cl)c1
InChIInChI=1S/C27H19ClF2N2O5S/c1-14-3-4-15(26(34)32-23-12-38-13-24(23)37-27(35)36-2)9-19(14)25(33)18-7-6-17(11-20(18)28)31-22-8-5-16(29)10-21(22)30/h3-13,31H,1-2H3,(H,32,34)
InChIKeyXJTABRIRBKCDAP-UHFFFAOYSA-N
MW556.97 g/mol
LogP7.36
Rot. Bonds7

About [4-[[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylbenzoyl]amino]thiophen-3-yl] methyl carbonate

[4-[[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylbenzoyl]amino]thiophen-3-yl] methyl carbonate (PubChem CID 67457451) has the molecular formula C27H19ClF2N2O5S and a molecular weight of 556.97 g/mol. Its IUPAC name is [4-[[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylbenzoyl]amino]thiophen-3-yl] methyl carbonate.

Molecular Properties

Compound Name[4-[[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylbenzoyl]amino]thiophen-3-yl] methyl carbonate
PubChem CID67457451
Molecular FormulaC27H19ClF2N2O5S
Molecular Weight556.97 g/mol
Exact Mass556.07
IUPAC Name[4-[[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylbenzoyl]amino]thiophen-3-yl] methyl carbonate
SMILESCOC(=O)Oc1cscc1NC(=O)c1ccc(C)c(C(=O)c2ccc(Nc3ccc(F)cc3F)cc2Cl)c1
InChIInChI=1S/C27H19ClF2N2O5S/c1-14-3-4-15(26(34)32-23-12-38-13-24(23)37-27(35)36-2)9-19(14)25(33)18-7-6-17(11-20(18)28)31-22-8-5-16(29)10-21(22)30/h3-13,31H,1-2H3,(H,32,34)
InChIKeyXJTABRIRBKCDAP-UHFFFAOYSA-N
XLogP7.36
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.97
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methyl-N-phenylbenzamide
CID 141106486
3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-N-(1-hydroxybutan-2-yl)-4-methylbenzamide
CID 58677675
N-benzyl-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylbenzamide
CID 11409234
3-[2-chloro-4-(4-chloro-2-fluoroanilino)benzoyl]-4-methylbenzoyl chloride
CID 87352750
4-chloro-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-N-(2-hydroxyethyl)benzamide
CID 58677556
[5-[(Z)-1-amino-2-(2-hydroxyethylamino)ethenyl]-2-methylphenyl]-[2-chloro-4-(2,4-difluoroanilino)phenyl]methanone
CID 143241599
N-(2-amino-2-oxoethyl)-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methoxybenzamide
CID 11465633
1-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]-3-cyclohexylurea
CID 11167908
[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methoxyphenyl]methyl acetate
CID 58677687
[2-chloro-4-(2,4-difluoroanilino)phenyl]-[5-[4-(hydroxymethyl)triazol-1-yl]-2-methylphenyl]methanone
CID 11633875
3-[4-(2,4-difluoroanilino)benzoyl]-N-(2-fluoroethyl)-4-methylbenzamide
CID 58677526
2-[4-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]triazol-1-yl]acetic acid
CID 11496723

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylbenzoyl]amino]thiophen-3-yl] methyl carbonate?
The IUPAC name of [4-[[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylbenzoyl]amino]thiophen-3-yl] methyl carbonate (CID 67457451) is [4-[[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylbenzoyl]amino]thiophen-3-yl] methyl carbonate.
What is the SMILES notation for [4-[[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylbenzoyl]amino]thiophen-3-yl] methyl carbonate?
The canonical SMILES for [4-[[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylbenzoyl]amino]thiophen-3-yl] methyl carbonate is COC(=O)Oc1cscc1NC(=O)c1ccc(C)c(C(=O)c2ccc(Nc3ccc(F)cc3F)cc2Cl)c1.
What is the InChIKey of [4-[[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylbenzoyl]amino]thiophen-3-yl] methyl carbonate?
The InChIKey is XJTABRIRBKCDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF2N2O5S/c1-14-3-4-15(26(34)32-23-12-38-13-24(23)37-27(35)36-2)9-19(14)25(33)18-7-6-17(11-20(18)28)31-22-8-5-16(29)10-21(22)30/h3-13,31H,1-2H3,(H,32,34).
What are the key properties of [4-[[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylbenzoyl]amino]thiophen-3-yl] methyl carbonate?
[4-[[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylbenzoyl]amino]thiophen-3-yl] methyl carbonate has a molecular weight of 556.97 g/mol, XLogP of 7.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylbenzoyl]amino]thiophen-3-yl] methyl carbonate is sourced from PubChem (CID 67457451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).