4-oxo-N-[[(2S,3R)-2-propan-2-yloxan-3-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide

C18H23N3O3S — CID 99814347

IUPAC4-oxo-N-[[(2S,3R)-2-propan-2-yloxan-3-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCC(C)[C@@H]1OCCC[C@@H]1CNC(=O)c1ccc2c(=O)[nH]c(=S)[nH]c2c1
InChIInChI=1S/C18H23N3O3S/c1-10(2)15-12(4-3-7-24-15)9-19-16(22)11-5-6-13-14(8-11)20-18(25)21-17(13)23/h5-6,8,10,12,15H,3-4,7,9H2,1-2H3,(H,19,22)(H2,20,21,23,25)/t12-,15+/m1/s1
InChIKeyOOWYGXUGJDRRGO-DOMZBBRYSA-N
MW361.47 g/mol
LogP2.77
Rot. Bonds4

About 4-oxo-N-[[(2S,3R)-2-propan-2-yloxan-3-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide

4-oxo-N-[[(2S,3R)-2-propan-2-yloxan-3-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 99814347) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 4-oxo-N-[[(2S,3R)-2-propan-2-yloxan-3-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name4-oxo-N-[[(2S,3R)-2-propan-2-yloxan-3-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID99814347
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name4-oxo-N-[[(2S,3R)-2-propan-2-yloxan-3-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCC(C)[C@@H]1OCCC[C@@H]1CNC(=O)c1ccc2c(=O)[nH]c(=S)[nH]c2c1
InChIInChI=1S/C18H23N3O3S/c1-10(2)15-12(4-3-7-24-15)9-19-16(22)11-5-6-13-14(8-11)20-18(25)21-17(13)23/h5-6,8,10,12,15H,3-4,7,9H2,1-2H3,(H,19,22)(H2,20,21,23,25)/t12-,15+/m1/s1
InChIKeyOOWYGXUGJDRRGO-DOMZBBRYSA-N
XLogP2.77
TPSA86.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-N-[[(2R,3R)-2-propan-2-yloxan-3-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 99814346
4-oxo-N-[(2S)-4-[(2R)-oxolan-2-yl]butan-2-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 99793491
N-[[(2R,3S)-2-propan-2-yloxan-3-yl]methyl]-3-propoxybenzamide
CID 95973529
4-oxo-2-sulfanylidene-N-[1-(2,2,2-trifluoroethoxy)propan-2-yl]-1H-quinazoline-7-carboxamide
CID 51127070
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51115881
N-[(2S)-1-cyanopropan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 95049823
N-[(1S)-1-(5-methylfuran-2-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 95153025
N-[[1-(2-methoxyethyl)cyclopentyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 91644625
N-[2-(furan-2-yl)-2-hydroxyethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 86991422
N-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51114332
N-[(1S,3S)-3-methylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 94124774
N-[(1R,3R)-3-methylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 94124775

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[[(2S,3R)-2-propan-2-yloxan-3-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 4-oxo-N-[[(2S,3R)-2-propan-2-yloxan-3-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 99814347) is 4-oxo-N-[[(2S,3R)-2-propan-2-yloxan-3-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 4-oxo-N-[[(2S,3R)-2-propan-2-yloxan-3-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 4-oxo-N-[[(2S,3R)-2-propan-2-yloxan-3-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide is CC(C)[C@@H]1OCCC[C@@H]1CNC(=O)c1ccc2c(=O)[nH]c(=S)[nH]c2c1.
What is the InChIKey of 4-oxo-N-[[(2S,3R)-2-propan-2-yloxan-3-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is OOWYGXUGJDRRGO-DOMZBBRYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-10(2)15-12(4-3-7-24-15)9-19-16(22)11-5-6-13-14(8-11)20-18(25)21-17(13)23/h5-6,8,10,12,15H,3-4,7,9H2,1-2H3,(H,19,22)(H2,20,21,23,25)/t12-,15+/m1/s1.
What are the key properties of 4-oxo-N-[[(2S,3R)-2-propan-2-yloxan-3-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
4-oxo-N-[[(2S,3R)-2-propan-2-yloxan-3-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 361.47 g/mol, XLogP of 2.77, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[[(2S,3R)-2-propan-2-yloxan-3-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 99814347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).