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

C18H23N3O3S — CID 51131092

IUPAC3-methyl-4-oxo-N-[4-(oxolan-2-yl)butan-2-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCC(CCC1CCCO1)NC(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1
InChIInChI=1S/C18H23N3O3S/c1-11(5-7-13-4-3-9-24-13)19-16(22)12-6-8-14-15(10-12)20-18(25)21(2)17(14)23/h6,8,10-11,13H,3-5,7,9H2,1-2H3,(H,19,22)(H,20,25)
InChIKeyVCQPJDVXBKOSTO-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.67
Rot. Bonds5

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

3-methyl-4-oxo-N-[4-(oxolan-2-yl)butan-2-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 51131092) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 3-methyl-4-oxo-N-[4-(oxolan-2-yl)butan-2-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-methyl-4-oxo-N-[4-(oxolan-2-yl)butan-2-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID51131092
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name3-methyl-4-oxo-N-[4-(oxolan-2-yl)butan-2-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCC(CCC1CCCO1)NC(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1
InChIInChI=1S/C18H23N3O3S/c1-11(5-7-13-4-3-9-24-13)19-16(22)12-6-8-14-15(10-12)20-18(25)21(2)17(14)23/h6,8,10-11,13H,3-5,7,9H2,1-2H3,(H,19,22)(H,20,25)
InChIKeyVCQPJDVXBKOSTO-UHFFFAOYSA-N
XLogP2.67
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.67
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

4-oxo-N-[(2S)-4-[(2R)-oxolan-2-yl]butan-2-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 99793491
3-ethyl-2,4-dioxo-N-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]-1H-quinazoline-7-carboxamide
CID 52508013
3-methyl-N-[(2S)-3-methylbutan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 98300185
N-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]-3H-benzimidazole-5-carboxamide
CID 94820916
N-[(2R)-4-[(2S)-oxolan-2-yl]butan-2-yl]-3H-benzimidazole-5-carboxamide
CID 94820918
3-methyl-4-oxo-N-(1-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51111022
3-ethyl-N-(5-methylhexan-2-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 134061413
3-chloro-4-hydroxy-N-[(2S)-4-[(2S)-oxolan-2-yl]butan-2-yl]benzamide
CID 94820204
N-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 98287820
N-tert-butyl-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51111034
N-(4-fluorophenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4072175
3-methyl-4-oxo-2-sulfanylidene-N-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-1H-quinazoline-7-carboxamide
CID 98287911

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-N-[4-(oxolan-2-yl)butan-2-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-methyl-4-oxo-N-[4-(oxolan-2-yl)butan-2-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 51131092) is 3-methyl-4-oxo-N-[4-(oxolan-2-yl)butan-2-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-methyl-4-oxo-N-[4-(oxolan-2-yl)butan-2-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-methyl-4-oxo-N-[4-(oxolan-2-yl)butan-2-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide is CC(CCC1CCCO1)NC(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1.
What is the InChIKey of 3-methyl-4-oxo-N-[4-(oxolan-2-yl)butan-2-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is VCQPJDVXBKOSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-11(5-7-13-4-3-9-24-13)19-16(22)12-6-8-14-15(10-12)20-18(25)21(2)17(14)23/h6,8,10-11,13H,3-5,7,9H2,1-2H3,(H,19,22)(H,20,25).
What are the key properties of 3-methyl-4-oxo-N-[4-(oxolan-2-yl)butan-2-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
3-methyl-4-oxo-N-[4-(oxolan-2-yl)butan-2-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 361.47 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-N-[4-(oxolan-2-yl)butan-2-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 51131092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).