N-(oxolan-2-ylmethyl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

C16H19N3O3S — CID 3239930

IUPACN-(oxolan-2-ylmethyl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESO=C(CCn1c(=S)[nH]c2ccccc2c1=O)NCC1CCCO1
InChIInChI=1S/C16H19N3O3S/c20-14(17-10-11-4-3-9-22-11)7-8-19-15(21)12-5-1-2-6-13(12)18-16(19)23/h1-2,5-6,11H,3-4,7-10H2,(H,17,20)(H,18,23)
InChIKeyJMBCQPVYGCHFFS-UHFFFAOYSA-N
MW333.41 g/mol
LogP1.74
Rot. Bonds5

About N-(oxolan-2-ylmethyl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

N-(oxolan-2-ylmethyl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (PubChem CID 3239930) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
PubChem CID3239930
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC NameN-(oxolan-2-ylmethyl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESO=C(CCn1c(=S)[nH]c2ccccc2c1=O)NCC1CCCO1
InChIInChI=1S/C16H19N3O3S/c20-14(17-10-11-4-3-9-22-11)7-8-19-15(21)12-5-1-2-6-13(12)18-16(19)23/h1-2,5-6,11H,3-4,7-10H2,(H,17,20)(H,18,23)
InChIKeyJMBCQPVYGCHFFS-UHFFFAOYSA-N
XLogP1.74
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (CID 3239930) is N-(oxolan-2-ylmethyl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is O=C(CCn1c(=S)[nH]c2ccccc2c1=O)NCC1CCCO1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The InChIKey is JMBCQPVYGCHFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c20-14(17-10-11-4-3-9-22-11)7-8-19-15(21)12-5-1-2-6-13(12)18-16(19)23/h1-2,5-6,11H,3-4,7-10H2,(H,17,20)(H,18,23).
What are the key properties of N-(oxolan-2-ylmethyl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
N-(oxolan-2-ylmethyl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide has a molecular weight of 333.41 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is sourced from PubChem (CID 3239930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).