2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3H-quinazolin-4-one

C17H17N3O2S — CID 135415390

IUPAC2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3H-quinazolin-4-one
SMILESCc1cc(C(=O)CSc2nc3ccccc3c(=O)[nH]2)c(C)n1C
InChIInChI=1S/C17H17N3O2S/c1-10-8-13(11(2)20(10)3)15(21)9-23-17-18-14-7-5-4-6-12(14)16(22)19-17/h4-8H,9H2,1-3H3,(H,18,19,22)
InChIKeySNJXLWNCUIIMEK-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.85
Rot. Bonds4

About 2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3H-quinazolin-4-one

2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3H-quinazolin-4-one (PubChem CID 135415390) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3H-quinazolin-4-one
PubChem CID135415390
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3H-quinazolin-4-one
SMILESCc1cc(C(=O)CSc2nc3ccccc3c(=O)[nH]2)c(C)n1C
InChIInChI=1S/C17H17N3O2S/c1-10-8-13(11(2)20(10)3)15(21)9-23-17-18-14-7-5-4-6-12(14)16(22)19-17/h4-8H,9H2,1-3H3,(H,18,19,22)
InChIKeySNJXLWNCUIIMEK-UHFFFAOYSA-N
XLogP2.85
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
N-[4-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 2423353
3-(1-Methoxypropan-2-yl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one
CID 3919206
N-[2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide
CID 4555418
4-amino-2-[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135401246
4-amino-2-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135414027
2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-quinazolin-4-one
CID 135414709
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
2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one
CID 135480929

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3H-quinazolin-4-one?
The IUPAC name of 2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3H-quinazolin-4-one (CID 135415390) is 2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3H-quinazolin-4-one?
The canonical SMILES for 2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3H-quinazolin-4-one is Cc1cc(C(=O)CSc2nc3ccccc3c(=O)[nH]2)c(C)n1C.
What is the InChIKey of 2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3H-quinazolin-4-one?
The InChIKey is SNJXLWNCUIIMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-10-8-13(11(2)20(10)3)15(21)9-23-17-18-14-7-5-4-6-12(14)16(22)19-17/h4-8H,9H2,1-3H3,(H,18,19,22).
What are the key properties of 2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3H-quinazolin-4-one?
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3H-quinazolin-4-one has a molecular weight of 327.41 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3H-quinazolin-4-one is sourced from PubChem (CID 135415390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).