N-[(3-chlorophenyl)methyl]-3-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-oxoquinazoline-7-carboxamide

C28H32ClN3O3S — CID 22333599

IUPACN-[(3-chlorophenyl)methyl]-3-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-oxoquinazoline-7-carboxamide
SMILESCC(C)(C)C(=O)CSc1nc2cc(C(=O)NCc3cccc(Cl)c3)ccc2c(=O)n1C1CCCCC1
InChIInChI=1S/C28H32ClN3O3S/c1-28(2,3)24(33)17-36-27-31-23-15-19(25(34)30-16-18-8-7-9-20(29)14-18)12-13-22(23)26(35)32(27)21-10-5-4-6-11-21/h7-9,12-15,21H,4-6,10-11,16-17H2,1-3H3,(H,30,34)
InChIKeyVHCZFTDITCITKV-UHFFFAOYSA-N
MW526.10 g/mol
LogP6.19
Rot. Bonds7

About N-[(3-chlorophenyl)methyl]-3-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-oxoquinazoline-7-carboxamide

N-[(3-chlorophenyl)methyl]-3-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-oxoquinazoline-7-carboxamide (PubChem CID 22333599) has the molecular formula C28H32ClN3O3S and a molecular weight of 526.10 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-3-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-oxoquinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-3-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-oxoquinazoline-7-carboxamide
PubChem CID22333599
Molecular FormulaC28H32ClN3O3S
Molecular Weight526.10 g/mol
Exact Mass525.19
IUPAC NameN-[(3-chlorophenyl)methyl]-3-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-oxoquinazoline-7-carboxamide
SMILESCC(C)(C)C(=O)CSc1nc2cc(C(=O)NCc3cccc(Cl)c3)ccc2c(=O)n1C1CCCCC1
InChIInChI=1S/C28H32ClN3O3S/c1-28(2,3)24(33)17-36-27-31-23-15-19(25(34)30-16-18-8-7-9-20(29)14-18)12-13-22(23)26(35)32(27)21-10-5-4-6-11-21/h7-9,12-15,21H,4-6,10-11,16-17H2,1-3H3,(H,30,34)
InChIKeyVHCZFTDITCITKV-UHFFFAOYSA-N
XLogP6.19
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.10
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-3-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-oxoquinazoline-7-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-3-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-oxoquinazoline-7-carboxamide (CID 22333599) is N-[(3-chlorophenyl)methyl]-3-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-oxoquinazoline-7-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-3-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-oxoquinazoline-7-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-3-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-oxoquinazoline-7-carboxamide is CC(C)(C)C(=O)CSc1nc2cc(C(=O)NCc3cccc(Cl)c3)ccc2c(=O)n1C1CCCCC1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-3-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-oxoquinazoline-7-carboxamide?
The InChIKey is VHCZFTDITCITKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O3S/c1-28(2,3)24(33)17-36-27-31-23-15-19(25(34)30-16-18-8-7-9-20(29)14-18)12-13-22(23)26(35)32(27)21-10-5-4-6-11-21/h7-9,12-15,21H,4-6,10-11,16-17H2,1-3H3,(H,30,34).
What are the key properties of N-[(3-chlorophenyl)methyl]-3-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-oxoquinazoline-7-carboxamide?
N-[(3-chlorophenyl)methyl]-3-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-oxoquinazoline-7-carboxamide has a molecular weight of 526.10 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-3-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 22333599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).