N-[(4-methylphenyl)methyl]-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide

C22H23N3O3S — CID 4248177

IUPACN-[(4-methylphenyl)methyl]-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc3c(=O)n(CC4CCCO4)c(=S)[nH]c3c2)cc1
InChIInChI=1S/C22H23N3O3S/c1-14-4-6-15(7-5-14)12-23-20(26)16-8-9-18-19(11-16)24-22(29)25(21(18)27)13-17-3-2-10-28-17/h4-9,11,17H,2-3,10,12-13H2,1H3,(H,23,26)(H,24,29)
InChIKeyVBLWFMUMTDKCPC-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.48
Rot. Bonds5

About N-[(4-methylphenyl)methyl]-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[(4-methylphenyl)methyl]-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 4248177) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID4248177
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC NameN-[(4-methylphenyl)methyl]-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc3c(=O)n(CC4CCCO4)c(=S)[nH]c3c2)cc1
InChIInChI=1S/C22H23N3O3S/c1-14-4-6-15(7-5-14)12-23-20(26)16-8-9-18-19(11-16)24-22(29)25(21(18)27)13-17-3-2-10-28-17/h4-9,11,17H,2-3,10,12-13H2,1H3,(H,23,26)(H,24,29)
InChIKeyVBLWFMUMTDKCPC-UHFFFAOYSA-N
XLogP3.48
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-N-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27259827
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 6621042
4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 6937768
4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 4154913
N-(4-fluorophenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4072175
N-(4-methoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4248304
N-[(4-methylphenyl)methyl]-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4603395
N-(3-chloro-4-methoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4050229
N-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 60598359
3-ethyl-N-(furan-3-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51120102
3-(oxolan-2-ylmethyl)-7-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3502182
N-benzyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4982807

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 4248177) is N-[(4-methylphenyl)methyl]-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide is Cc1ccc(CNC(=O)c2ccc3c(=O)n(CC4CCCO4)c(=S)[nH]c3c2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is VBLWFMUMTDKCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-14-4-6-15(7-5-14)12-23-20(26)16-8-9-18-19(11-16)24-22(29)25(21(18)27)13-17-3-2-10-28-17/h4-9,11,17H,2-3,10,12-13H2,1H3,(H,23,26)(H,24,29).
What are the key properties of N-[(4-methylphenyl)methyl]-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[(4-methylphenyl)methyl]-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 409.51 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 4248177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).