4-[[6-chloro-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide

C27H24ClFN4O3S — CID 46351304

IUPAC4-[[6-chloro-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(Cn2c(SCC(=O)Nc3ccccc3F)nc3ccc(Cl)cc3c2=O)cc1
InChIInChI=1S/C27H24ClFN4O3S/c1-16(2)30-25(35)18-9-7-17(8-10-18)14-33-26(36)20-13-19(28)11-12-22(20)32-27(33)37-15-24(34)31-23-6-4-3-5-21(23)29/h3-13,16H,14-15H2,1-2H3,(H,30,35)(H,31,34)
InChIKeyCFHJIECBQOMOML-UHFFFAOYSA-N
MW539.03 g/mol
LogP5.11
Rot. Bonds8

About 4-[[6-chloro-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide

4-[[6-chloro-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 46351304) has the molecular formula C27H24ClFN4O3S and a molecular weight of 539.03 g/mol. Its IUPAC name is 4-[[6-chloro-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[[6-chloro-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
PubChem CID46351304
Molecular FormulaC27H24ClFN4O3S
Molecular Weight539.03 g/mol
Exact Mass538.12
IUPAC Name4-[[6-chloro-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(Cn2c(SCC(=O)Nc3ccccc3F)nc3ccc(Cl)cc3c2=O)cc1
InChIInChI=1S/C27H24ClFN4O3S/c1-16(2)30-25(35)18-9-7-17(8-10-18)14-33-26(36)20-13-19(28)11-12-22(20)32-27(33)37-15-24(34)31-23-6-4-3-5-21(23)29/h3-13,16H,14-15H2,1-2H3,(H,30,35)(H,31,34)
InChIKeyCFHJIECBQOMOML-UHFFFAOYSA-N
XLogP5.11
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.03
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[6-chloro-2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351291
4-[[2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351136
4-[[6-chloro-2-[(4-ethenylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351307
4-[[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351092
4-[[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351129
3-benzyl-2-[(2-fluorophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46360970
3-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46360969
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 46786885
4-chloro-N-[(1R)-1-[4-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126361971
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide
CID 2478471
2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 2087664
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2409632

Frequently Asked Questions

What is the IUPAC name of 4-[[6-chloro-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-[[6-chloro-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide (CID 46351304) is 4-[[6-chloro-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[[6-chloro-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[[6-chloro-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(Cn2c(SCC(=O)Nc3ccccc3F)nc3ccc(Cl)cc3c2=O)cc1.
What is the InChIKey of 4-[[6-chloro-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide?
The InChIKey is CFHJIECBQOMOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN4O3S/c1-16(2)30-25(35)18-9-7-17(8-10-18)14-33-26(36)20-13-19(28)11-12-22(20)32-27(33)37-15-24(34)31-23-6-4-3-5-21(23)29/h3-13,16H,14-15H2,1-2H3,(H,30,35)(H,31,34).
What are the key properties of 4-[[6-chloro-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide?
4-[[6-chloro-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 539.03 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-chloro-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 46351304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).