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

C17H21N3O3S — CID 99793491

IUPAC4-oxo-N-[(2S)-4-[(2R)-oxolan-2-yl]butan-2-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC[C@@H](CC[C@@H]1CCCO1)NC(=O)c1ccc2c(=O)[nH]c(=S)[nH]c2c1
InChIInChI=1S/C17H21N3O3S/c1-10(4-6-12-3-2-8-23-12)18-15(21)11-5-7-13-14(9-11)19-17(24)20-16(13)22/h5,7,9-10,12H,2-4,6,8H2,1H3,(H,18,21)(H2,19,20,22,24)/t10-,12-/m0/s1
InChIKeyFLNMDHGOVKWTDH-JQWIXIFHSA-N
MW347.44 g/mol
LogP2.66
Rot. Bonds5

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

4-oxo-N-[(2S)-4-[(2R)-oxolan-2-yl]butan-2-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 99793491) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 4-oxo-N-[(2S)-4-[(2R)-oxolan-2-yl]butan-2-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name4-oxo-N-[(2S)-4-[(2R)-oxolan-2-yl]butan-2-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID99793491
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name4-oxo-N-[(2S)-4-[(2R)-oxolan-2-yl]butan-2-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC[C@@H](CC[C@@H]1CCCO1)NC(=O)c1ccc2c(=O)[nH]c(=S)[nH]c2c1
InChIInChI=1S/C17H21N3O3S/c1-10(4-6-12-3-2-8-23-12)18-15(21)11-5-7-13-14(9-11)19-17(24)20-16(13)22/h5,7,9-10,12H,2-4,6,8H2,1H3,(H,18,21)(H2,19,20,22,24)/t10-,12-/m0/s1
InChIKeyFLNMDHGOVKWTDH-JQWIXIFHSA-N
XLogP2.66
TPSA86.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-oxo-N-[(2S)-4-[(2R)-oxolan-2-yl]butan-2-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

3-methyl-4-oxo-N-[4-(oxolan-2-yl)butan-2-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51131092
3-ethyl-2,4-dioxo-N-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]-1H-quinazoline-7-carboxamide
CID 52508013
4-oxo-N-[[(2R,3R)-2-propan-2-yloxan-3-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 99814346
4-oxo-N-[[(2S,3R)-2-propan-2-yloxan-3-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 99814347
N-[(2R)-4-[(2S)-oxolan-2-yl]butan-2-yl]-3H-benzimidazole-5-carboxamide
CID 94820918
N-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]-3H-benzimidazole-5-carboxamide
CID 94820916
N-[(2S)-1-cyanopropan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 95049823
3-chloro-4-hydroxy-N-[(2S)-4-[(2S)-oxolan-2-yl]butan-2-yl]benzamide
CID 94820204
4,6-dimethyl-2-oxo-N-[(2S)-4-[(2R)-oxolan-2-yl]butan-2-yl]-1H-pyridine-3-carboxamide
CID 95906136
N-[(1S)-1-(5-methylfuran-2-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 95153025
N-[2-oxo-2-[[(2S)-4-[(2S)-oxolan-2-yl]butan-2-yl]amino]ethyl]benzamide
CID 94800701
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)-4-[(2R)-oxolan-2-yl]butan-2-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 4-oxo-N-[(2S)-4-[(2R)-oxolan-2-yl]butan-2-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 99793491) is 4-oxo-N-[(2S)-4-[(2R)-oxolan-2-yl]butan-2-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 4-oxo-N-[(2S)-4-[(2R)-oxolan-2-yl]butan-2-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 4-oxo-N-[(2S)-4-[(2R)-oxolan-2-yl]butan-2-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide is C[C@@H](CC[C@@H]1CCCO1)NC(=O)c1ccc2c(=O)[nH]c(=S)[nH]c2c1.
What is the InChIKey of 4-oxo-N-[(2S)-4-[(2R)-oxolan-2-yl]butan-2-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is FLNMDHGOVKWTDH-JQWIXIFHSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-10(4-6-12-3-2-8-23-12)18-15(21)11-5-7-13-14(9-11)19-17(24)20-16(13)22/h5,7,9-10,12H,2-4,6,8H2,1H3,(H,18,21)(H2,19,20,22,24)/t10-,12-/m0/s1.
What are the key properties of 4-oxo-N-[(2S)-4-[(2R)-oxolan-2-yl]butan-2-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
4-oxo-N-[(2S)-4-[(2R)-oxolan-2-yl]butan-2-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 347.44 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[(2S)-4-[(2R)-oxolan-2-yl]butan-2-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 99793491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).