N-(2,5-dimethoxyphenyl)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide

C25H23N3O4S — CID 4250273

IUPACN-(2,5-dimethoxyphenyl)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=S)[nH]c3c2)c1
InChIInChI=1S/C25H23N3O4S/c1-31-18-9-11-22(32-2)21(15-18)26-23(29)17-8-10-19-20(14-17)27-25(33)28(24(19)30)13-12-16-6-4-3-5-7-16/h3-11,14-15H,12-13H2,1-2H3,(H,26,29)(H,27,33)
InChIKeyZNNXJUGQMBBINU-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.57
Rot. Bonds7

About N-(2,5-dimethoxyphenyl)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-(2,5-dimethoxyphenyl)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 4250273) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID4250273
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC NameN-(2,5-dimethoxyphenyl)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=S)[nH]c3c2)c1
InChIInChI=1S/C25H23N3O4S/c1-31-18-9-11-22(32-2)21(15-18)26-23(29)17-8-10-19-20(14-17)27-25(33)28(24(19)30)13-12-16-6-4-3-5-7-16/h3-11,14-15H,12-13H2,1-2H3,(H,26,29)(H,27,33)
InChIKeyZNNXJUGQMBBINU-UHFFFAOYSA-N
XLogP4.57
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 4250273) is N-(2,5-dimethoxyphenyl)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide is COc1ccc(OC)c(NC(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=S)[nH]c3c2)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is ZNNXJUGQMBBINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-31-18-9-11-22(32-2)21(15-18)26-23(29)17-8-10-19-20(14-17)27-25(33)28(24(19)30)13-12-16-6-4-3-5-7-16/h3-11,14-15H,12-13H2,1-2H3,(H,26,29)(H,27,33).
What are the key properties of N-(2,5-dimethoxyphenyl)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-(2,5-dimethoxyphenyl)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 461.54 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 4250273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).