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

C17H21N3O3S — CID 4175631

IUPAC4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1
InChIInChI=1S/C17H21N3O3S/c1-10(2)18-15(21)11-5-6-13-14(8-11)19-17(24)20(16(13)22)9-12-4-3-7-23-12/h5-6,8,10,12H,3-4,7,9H2,1-2H3,(H,18,21)(H,19,24)
InChIKeyNXTRZJZDJOYEEK-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.38
Rot. Bonds4

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

4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 4175631) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID4175631
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1
InChIInChI=1S/C17H21N3O3S/c1-10(2)18-15(21)11-5-6-13-14(8-11)19-17(24)20(16(13)22)9-12-4-3-7-23-12/h5-6,8,10,12H,3-4,7,9H2,1-2H3,(H,18,21)(H,19,24)
InChIKeyNXTRZJZDJOYEEK-UHFFFAOYSA-N
XLogP2.38
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(Morpholin-4-yl)propyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one
CID 724507
N-(2,3-dimethylcyclohexyl)-4-(4-oxo-2-thioxo-1,4-dihydroquinazolin-3(2H)-yl)butanamide
CID 4458963
ethyl 4-(4-oxo-2-thioxo-1,4-dihydro-3(2H)-quinazolinyl)-1-piperidinecarboxylate
CID 807158
3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3242255
3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4084417
4-[(4-oxo-2-thioxo-1,4-dihydroquinazolin-3(2H)-yl)methyl]-N-pentylcyclohexanecarboxamide
CID 15994429
N-[3-(2-methoxyethyl)-2,4-dioxo-1H-quinazolin-6-yl]acetamide
CID 118576593
N-(3-methylphenyl)-4-(4-oxo-2-thioxo-1,4-dihydroquinazolin-3(2H)-yl)butanamide
CID 4246773
N-(3-fluorophenyl)-3-(2-methoxyethyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 16000762
N-cyclohexyl-4-(4-oxo-2-thioxo-1,4-dihydro-3(2H)-quinazolinyl)butanamide
CID 866374
Methyl 4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanyl-3,4-dihydroquinazoline-7-carboxylate
CID 2976315
1-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 3235808

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 4175631) is 4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide is CC(C)NC(=O)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1.
What is the InChIKey of 4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is NXTRZJZDJOYEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-10(2)18-15(21)11-5-6-13-14(8-11)19-17(24)20(16(13)22)9-12-4-3-7-23-12/h5-6,8,10,12H,3-4,7,9H2,1-2H3,(H,18,21)(H,19,24).
What are the key properties of 4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 347.44 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 4175631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).