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

C22H23N3O5S — CID 4077603

IUPACN-(2,4-dimethoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3c(=O)n(CC4CCCO4)c(=S)[nH]c3c2)c(OC)c1
InChIInChI=1S/C22H23N3O5S/c1-28-14-6-8-17(19(11-14)29-2)23-20(26)13-5-7-16-18(10-13)24-22(31)25(21(16)27)12-15-4-3-9-30-15/h5-8,10-11,15H,3-4,9,12H2,1-2H3,(H,23,26)(H,24,31)
InChIKeyGALXMHNCUFRQJX-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.51
Rot. Bonds6

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

N-(2,4-dimethoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 4077603) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID4077603
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC NameN-(2,4-dimethoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3c(=O)n(CC4CCCO4)c(=S)[nH]c3c2)c(OC)c1
InChIInChI=1S/C22H23N3O5S/c1-28-14-6-8-17(19(11-14)29-2)23-20(26)13-5-7-16-18(10-13)24-22(31)25(21(16)27)12-15-4-3-9-30-15/h5-8,10-11,15H,3-4,9,12H2,1-2H3,(H,23,26)(H,24,31)
InChIKeyGALXMHNCUFRQJX-UHFFFAOYSA-N
XLogP3.51
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2,4-dimethoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 4077603) is N-(2,4-dimethoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide is COc1ccc(NC(=O)c2ccc3c(=O)n(CC4CCCO4)c(=S)[nH]c3c2)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is GALXMHNCUFRQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-28-14-6-8-17(19(11-14)29-2)23-20(26)13-5-7-16-18(10-13)24-22(31)25(21(16)27)12-15-4-3-9-30-15/h5-8,10-11,15H,3-4,9,12H2,1-2H3,(H,23,26)(H,24,31).
What are the key properties of N-(2,4-dimethoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-(2,4-dimethoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 441.51 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 4077603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).