2-[(1S)-1-(1-methylimidazol-2-yl)sulfanylethyl]-3H-quinazolin-4-one

C14H14N4OS — CID 136697098

IUPAC2-[(1S)-1-(1-methylimidazol-2-yl)sulfanylethyl]-3H-quinazolin-4-one
SMILESC[C@H](Sc1nccn1C)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C14H14N4OS/c1-9(20-14-15-7-8-18(14)2)12-16-11-6-4-3-5-10(11)13(19)17-12/h3-9H,1-2H3,(H,16,17,19)/t9-/m0/s1
InChIKeyBTEIXGJLQADWLV-VIFPVBQESA-N
MW286.36 g/mol
LogP2.51
Rot. Bonds3

About 2-[(1S)-1-(1-methylimidazol-2-yl)sulfanylethyl]-3H-quinazolin-4-one

2-[(1S)-1-(1-methylimidazol-2-yl)sulfanylethyl]-3H-quinazolin-4-one (PubChem CID 136697098) has the molecular formula C14H14N4OS and a molecular weight of 286.36 g/mol. Its IUPAC name is 2-[(1S)-1-(1-methylimidazol-2-yl)sulfanylethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-(1-methylimidazol-2-yl)sulfanylethyl]-3H-quinazolin-4-one
PubChem CID136697098
Molecular FormulaC14H14N4OS
Molecular Weight286.36 g/mol
Exact Mass286.09
IUPAC Name2-[(1S)-1-(1-methylimidazol-2-yl)sulfanylethyl]-3H-quinazolin-4-one
SMILESC[C@H](Sc1nccn1C)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C14H14N4OS/c1-9(20-14-15-7-8-18(14)2)12-16-11-6-4-3-5-10(11)13(19)17-12/h3-9H,1-2H3,(H,16,17,19)/t9-/m0/s1
InChIKeyBTEIXGJLQADWLV-VIFPVBQESA-N
XLogP2.51
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1R)-1-(1-propylimidazol-2-yl)sulfanylethyl]-3H-quinazolin-4-one
CID 135881923
2-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135687473
2-[(1R)-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135622917
2-[(1R)-1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135765253
2-[1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135991758
2-[1-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135569795
3-(3-hydroxypropyl)-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanylquinazolin-4-one
CID 135784472
2-[(1R)-1-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135783760
2-[(1S)-1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136814020
2-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135618641
2-[(1R)-1-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylethyl]-3H-quinazolin-4-one
CID 135617406
2-[1-(1-cyclopropyltetrazol-5-yl)sulfanylethyl]-3H-quinazolin-4-one
CID 135697587

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(1-methylimidazol-2-yl)sulfanylethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-(1-methylimidazol-2-yl)sulfanylethyl]-3H-quinazolin-4-one (CID 136697098) is 2-[(1S)-1-(1-methylimidazol-2-yl)sulfanylethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-(1-methylimidazol-2-yl)sulfanylethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-(1-methylimidazol-2-yl)sulfanylethyl]-3H-quinazolin-4-one is C[C@H](Sc1nccn1C)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[(1S)-1-(1-methylimidazol-2-yl)sulfanylethyl]-3H-quinazolin-4-one?
The InChIKey is BTEIXGJLQADWLV-VIFPVBQESA-N. The full InChI is InChI=1S/C14H14N4OS/c1-9(20-14-15-7-8-18(14)2)12-16-11-6-4-3-5-10(11)13(19)17-12/h3-9H,1-2H3,(H,16,17,19)/t9-/m0/s1.
What are the key properties of 2-[(1S)-1-(1-methylimidazol-2-yl)sulfanylethyl]-3H-quinazolin-4-one?
2-[(1S)-1-(1-methylimidazol-2-yl)sulfanylethyl]-3H-quinazolin-4-one has a molecular weight of 286.36 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(1-methylimidazol-2-yl)sulfanylethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136697098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).