2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)-N-propan-2-ylquinazoline-7-carboxamide

C27H25ClFN3O2S — CID 46361028

IUPAC2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)-N-propan-2-ylquinazoline-7-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(SCc3ccc(F)cc3Cl)nc2c1
InChIInChI=1S/C27H25ClFN3O2S/c1-17(2)30-25(33)19-9-11-22-24(14-19)31-27(35-16-20-8-10-21(29)15-23(20)28)32(26(22)34)13-12-18-6-4-3-5-7-18/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,30,33)
InChIKeyUOZMLNWWOVJFIF-UHFFFAOYSA-N
MW510.03 g/mol
LogP5.86
Rot. Bonds8

About 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)-N-propan-2-ylquinazoline-7-carboxamide

2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)-N-propan-2-ylquinazoline-7-carboxamide (PubChem CID 46361028) has the molecular formula C27H25ClFN3O2S and a molecular weight of 510.03 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)-N-propan-2-ylquinazoline-7-carboxamide.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)-N-propan-2-ylquinazoline-7-carboxamide
PubChem CID46361028
Molecular FormulaC27H25ClFN3O2S
Molecular Weight510.03 g/mol
Exact Mass509.13
IUPAC Name2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)-N-propan-2-ylquinazoline-7-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(SCc3ccc(F)cc3Cl)nc2c1
InChIInChI=1S/C27H25ClFN3O2S/c1-17(2)30-25(33)19-9-11-22-24(14-19)31-27(35-16-20-8-10-21(29)15-23(20)28)32(26(22)34)13-12-18-6-4-3-5-7-18/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,30,33)
InChIKeyUOZMLNWWOVJFIF-UHFFFAOYSA-N
XLogP5.86
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.03
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)-N-propan-2-ylquinazoline-7-carboxamide with MolForge

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Related Compounds

2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(2-methylpropyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46361113
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-ylquinazoline-7-carboxamide
CID 50806615
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
3-benzyl-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46360976
4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide
CID 46351230
3-benzyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46360968
methyl 4-oxo-2-(2-oxopropylsulfanyl)-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 7469138
3-benzyl-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46284152
3-benzyl-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 46360954
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-[2-(cyclohexen-1-yl)ethyl]quinazolin-4-one
CID 5158913
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46362022

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)-N-propan-2-ylquinazoline-7-carboxamide?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)-N-propan-2-ylquinazoline-7-carboxamide (CID 46361028) is 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)-N-propan-2-ylquinazoline-7-carboxamide.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)-N-propan-2-ylquinazoline-7-carboxamide?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)-N-propan-2-ylquinazoline-7-carboxamide is CC(C)NC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(SCc3ccc(F)cc3Cl)nc2c1.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)-N-propan-2-ylquinazoline-7-carboxamide?
The InChIKey is UOZMLNWWOVJFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN3O2S/c1-17(2)30-25(33)19-9-11-22-24(14-19)31-27(35-16-20-8-10-21(29)15-23(20)28)32(26(22)34)13-12-18-6-4-3-5-7-18/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,30,33).
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)-N-propan-2-ylquinazoline-7-carboxamide?
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)-N-propan-2-ylquinazoline-7-carboxamide has a molecular weight of 510.03 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)-N-propan-2-ylquinazoline-7-carboxamide is sourced from PubChem (CID 46361028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).