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

C23H25N3O4S — CID 5095516

IUPACN-cyclohexyl-3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOc1ccc(-n2c(=S)[nH]c3cc(C(=O)NC4CCCCC4)ccc3c2=O)c(OC)c1
InChIInChI=1S/C23H25N3O4S/c1-29-16-9-11-19(20(13-16)30-2)26-22(28)17-10-8-14(12-18(17)25-23(26)31)21(27)24-15-6-4-3-5-7-15/h8-13,15H,3-7H2,1-2H3,(H,24,27)(H,25,31)
InChIKeyXRVBLCKEFXLQRO-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.13
Rot. Bonds5

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

N-cyclohexyl-3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 5095516) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-cyclohexyl-3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID5095516
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC NameN-cyclohexyl-3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOc1ccc(-n2c(=S)[nH]c3cc(C(=O)NC4CCCCC4)ccc3c2=O)c(OC)c1
InChIInChI=1S/C23H25N3O4S/c1-29-16-9-11-19(20(13-16)30-2)26-22(28)17-10-8-14(12-18(17)25-23(26)31)21(27)24-15-6-4-3-5-7-15/h8-13,15H,3-7H2,1-2H3,(H,24,27)(H,25,31)
InChIKeyXRVBLCKEFXLQRO-UHFFFAOYSA-N
XLogP4.13
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-cyclohexyl-3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-cyclohexyl-3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 5095516) is N-cyclohexyl-3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-cyclohexyl-3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-cyclohexyl-3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is COc1ccc(-n2c(=S)[nH]c3cc(C(=O)NC4CCCCC4)ccc3c2=O)c(OC)c1.
What is the InChIKey of N-cyclohexyl-3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is XRVBLCKEFXLQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-29-16-9-11-19(20(13-16)30-2)26-22(28)17-10-8-14(12-18(17)25-23(26)31)21(27)24-15-6-4-3-5-7-15/h8-13,15H,3-7H2,1-2H3,(H,24,27)(H,25,31).
What are the key properties of N-cyclohexyl-3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-cyclohexyl-3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 439.54 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 5095516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).