2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide

C21H25N3O3S — CID 55319353

IUPAC2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide
SMILESC=CCN(CC=C)C(=O)CSc1nc2ccccc2c(=O)n1CC1CCCO1
InChIInChI=1S/C21H25N3O3S/c1-3-11-23(12-4-2)19(25)15-28-21-22-18-10-6-5-9-17(18)20(26)24(21)14-16-8-7-13-27-16/h3-6,9-10,16H,1-2,7-8,11-15H2
InChIKeyACTMOUKITLSNGO-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.87
Rot. Bonds9

About 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide

2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide (PubChem CID 55319353) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide.

Molecular Properties

Compound Name2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide
PubChem CID55319353
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide
SMILESC=CCN(CC=C)C(=O)CSc1nc2ccccc2c(=O)n1CC1CCCO1
InChIInChI=1S/C21H25N3O3S/c1-3-11-23(12-4-2)19(25)15-28-21-22-18-10-6-5-9-17(18)20(26)24(21)14-16-8-7-13-27-16/h3-6,9-10,16H,1-2,7-8,11-15H2
InChIKeyACTMOUKITLSNGO-UHFFFAOYSA-N
XLogP2.87
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7869023
3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazolin-4-one
CID 4249826
N-cyclohexyl-N-methyl-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7515514
methyl 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetate
CID 3169105
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 3149137
N,N-dimethyl-2-[[2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetyl]amino]acetamide
CID 8581810
N-cycloheptyl-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7515508
2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7515515
N-carbamoyl-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 2651496
2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 4611674
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 40918667
2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 4805171

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide?
The IUPAC name of 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide (CID 55319353) is 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide.
What is the SMILES notation for 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide?
The canonical SMILES for 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide is C=CCN(CC=C)C(=O)CSc1nc2ccccc2c(=O)n1CC1CCCO1.
What is the InChIKey of 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide?
The InChIKey is ACTMOUKITLSNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-3-11-23(12-4-2)19(25)15-28-21-22-18-10-6-5-9-17(18)20(26)24(21)14-16-8-7-13-27-16/h3-6,9-10,16H,1-2,7-8,11-15H2.
What are the key properties of 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide?
2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide has a molecular weight of 399.52 g/mol, XLogP of 2.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide is sourced from PubChem (CID 55319353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).