2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-pentylacetamide

C20H27N3O3S — CID 17414682

IUPAC2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-pentylacetamide
SMILESCCCCCNC(=O)CSc1nc2ccccc2c(=O)n1CC1CCCO1
InChIInChI=1S/C20H27N3O3S/c1-2-3-6-11-21-18(24)14-27-20-22-17-10-5-4-9-16(17)19(25)23(20)13-15-8-7-12-26-15/h4-5,9-10,15H,2-3,6-8,11-14H2,1H3,(H,21,24)
InChIKeyUGGYUICZTNVCGI-UHFFFAOYSA-N
MW389.52 g/mol
LogP2.97
Rot. Bonds9

About 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-pentylacetamide

2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-pentylacetamide (PubChem CID 17414682) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-pentylacetamide.

Molecular Properties

Compound Name2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-pentylacetamide
PubChem CID17414682
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-pentylacetamide
SMILESCCCCCNC(=O)CSc1nc2ccccc2c(=O)n1CC1CCCO1
InChIInChI=1S/C20H27N3O3S/c1-2-3-6-11-21-18(24)14-27-20-22-17-10-5-4-9-16(17)19(25)23(20)13-15-8-7-12-26-15/h4-5,9-10,15H,2-3,6-8,11-14H2,1H3,(H,21,24)
InChIKeyUGGYUICZTNVCGI-UHFFFAOYSA-N
XLogP2.97
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetyl]amino]-N-propylacetamide
CID 8581793
2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-(3-propan-2-yloxypropyl)acetamide
CID 8581839
N-[(2S)-heptan-2-yl]-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 8581829
N-[(4-methylphenyl)methyl]-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7515362
N,N-dimethyl-2-[[2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetyl]amino]acetamide
CID 8581810
N-(2-methylbutan-2-yl)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 8581837
N-[(2S)-3-methylbutan-2-yl]-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7869030
N-(2-methylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 3169104
N-cycloheptyl-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7515508
N-carbamoyl-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 2651496
methyl 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetate
CID 3169105
3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazolin-4-one
CID 4249826

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-pentylacetamide?
The IUPAC name of 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-pentylacetamide (CID 17414682) is 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-pentylacetamide.
What is the SMILES notation for 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-pentylacetamide?
The canonical SMILES for 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-pentylacetamide is CCCCCNC(=O)CSc1nc2ccccc2c(=O)n1CC1CCCO1.
What is the InChIKey of 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-pentylacetamide?
The InChIKey is UGGYUICZTNVCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-2-3-6-11-21-18(24)14-27-20-22-17-10-5-4-9-16(17)19(25)23(20)13-15-8-7-12-26-15/h4-5,9-10,15H,2-3,6-8,11-14H2,1H3,(H,21,24).
What are the key properties of 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-pentylacetamide?
2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-pentylacetamide has a molecular weight of 389.52 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 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-pentylacetamide is sourced from PubChem (CID 17414682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).