2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one

C21H23N3O3S — CID 135480929

IUPAC2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one
SMILESCc1cc(C(=O)CSc2nc3ccccc3c(=O)[nH]2)c(C)n1CC1CCCO1
InChIInChI=1S/C21H23N3O3S/c1-13-10-17(14(2)24(13)11-15-6-5-9-27-15)19(25)12-28-21-22-18-8-4-3-7-16(18)20(26)23-21/h3-4,7-8,10,15H,5-6,9,11-12H2,1-2H3,(H,22,23,26)
InChIKeyUFBURENMJGPPNQ-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.50
Rot. Bonds6

About 2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one

2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one (PubChem CID 135480929) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one
PubChem CID135480929
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one
SMILESCc1cc(C(=O)CSc2nc3ccccc3c(=O)[nH]2)c(C)n1CC1CCCO1
InChIInChI=1S/C21H23N3O3S/c1-13-10-17(14(2)24(13)11-15-6-5-9-27-15)19(25)12-28-21-22-18-8-4-3-7-16(18)20(26)23-21/h3-4,7-8,10,15H,5-6,9,11-12H2,1-2H3,(H,22,23,26)
InChIKeyUFBURENMJGPPNQ-UHFFFAOYSA-N
XLogP3.50
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(1-methoxypropan-2-yl)quinazolin-4-one
CID 4363933
3-(2-Methoxyethyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one
CID 2081424
2-[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 2999925
2-{[4-oxo-3-(tetrahydrofuran-2-ylmethyl)-3,4-dihydroquinazolin-2-yl]thio}-N-(pyridin-3-ylmethyl)butanamide
CID 3239265
3-(1-Methoxypropan-2-yl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one
CID 3919206
2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-quinazolin-4-one
CID 135414709
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3H-quinazolin-4-one
CID 135415390
2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1H-quinazolin-4-one
CID 135415456
2-[[2-[1-(2-methoxyethyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl]thio]-6-propyl-1H-pyrimidin-4-one
CID 135415517
2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135415551
4-amino-2-[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135512372
4-amino-2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135398954

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one?
The IUPAC name of 2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one (CID 135480929) is 2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one?
The canonical SMILES for 2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one is Cc1cc(C(=O)CSc2nc3ccccc3c(=O)[nH]2)c(C)n1CC1CCCO1.
What is the InChIKey of 2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one?
The InChIKey is UFBURENMJGPPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-13-10-17(14(2)24(13)11-15-6-5-9-27-15)19(25)12-28-21-22-18-8-4-3-7-16(18)20(26)23-21/h3-4,7-8,10,15H,5-6,9,11-12H2,1-2H3,(H,22,23,26).
What are the key properties of 2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one?
2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one has a molecular weight of 397.50 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one is sourced from PubChem (CID 135480929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).