N-(3,4-dimethoxyphenyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxamide

C32H28N4O6S — CID 23847880

IUPACN-(3,4-dimethoxyphenyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3c(=O)n(CCc4ccccc4)c(SCc4cccc([N+](=O)[O-])c4)nc3c2)cc1OC
InChIInChI=1S/C32H28N4O6S/c1-41-28-14-12-24(19-29(28)42-2)33-30(37)23-11-13-26-27(18-23)34-32(43-20-22-9-6-10-25(17-22)36(39)40)35(31(26)38)16-15-21-7-4-3-5-8-21/h3-14,17-19H,15-16,20H2,1-2H3,(H,33,37)
InChIKeyNCBCLRWSABRDRA-UHFFFAOYSA-N
MW596.67 g/mol
LogP6.11
Rot. Bonds11

About N-(3,4-dimethoxyphenyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxamide

N-(3,4-dimethoxyphenyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxamide (PubChem CID 23847880) has the molecular formula C32H28N4O6S and a molecular weight of 596.67 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxamide
PubChem CID23847880
Molecular FormulaC32H28N4O6S
Molecular Weight596.67 g/mol
Exact Mass596.17
IUPAC NameN-(3,4-dimethoxyphenyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3c(=O)n(CCc4ccccc4)c(SCc4cccc([N+](=O)[O-])c4)nc3c2)cc1OC
InChIInChI=1S/C32H28N4O6S/c1-41-28-14-12-24(19-29(28)42-2)33-30(37)23-11-13-26-27(18-23)34-32(43-20-22-9-6-10-25(17-22)36(39)40)35(31(26)38)16-15-21-7-4-3-5-8-21/h3-14,17-19H,15-16,20H2,1-2H3,(H,33,37)
InChIKeyNCBCLRWSABRDRA-UHFFFAOYSA-N
XLogP6.11
TPSA125.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.67
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxamide
CID 23823008
3-benzyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46360968
3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-nitrophenyl)methylsulfanyl]pyrido[2,3-d]pyrimidin-4-one
CID 46259888
3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
CID 5169031
2-benzylsulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-one
CID 41078081
methyl 4-oxo-2-(2-oxopropylsulfanyl)-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 7469138
3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 4077455
N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 822743
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[6-[(3-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide
CID 46370041
N-benzyl-N-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxamide
CID 23793759
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
CID 4283443
3-(3,5-dimethylphenyl)-N-(2-methoxyethyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
CID 46361967

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxamide (CID 23847880) is N-(3,4-dimethoxyphenyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxamide is COc1ccc(NC(=O)c2ccc3c(=O)n(CCc4ccccc4)c(SCc4cccc([N+](=O)[O-])c4)nc3c2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxamide?
The InChIKey is NCBCLRWSABRDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O6S/c1-41-28-14-12-24(19-29(28)42-2)33-30(37)23-11-13-26-27(18-23)34-32(43-20-22-9-6-10-25(17-22)36(39)40)35(31(26)38)16-15-21-7-4-3-5-8-21/h3-14,17-19H,15-16,20H2,1-2H3,(H,33,37).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxamide?
N-(3,4-dimethoxyphenyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxamide has a molecular weight of 596.67 g/mol, XLogP of 6.11, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxamide is sourced from PubChem (CID 23847880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).