2-[(1R)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one

C18H20N4O3S2 — CID 135927456

IUPAC2-[(1R)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one
SMILESC[C@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C18H20N4O3S2/c1-13(17-19-15-6-3-2-5-14(15)18(23)20-17)21-8-10-22(11-9-21)27(24,25)16-7-4-12-26-16/h2-7,12-13H,8-11H2,1H3,(H,19,20,23)/t13-/m1/s1
InChIKeyZIMJGJHATQPSIV-CYBMUJFWSA-N
MW404.52 g/mol
LogP2.05
Rot. Bonds4

About 2-[(1R)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one

2-[(1R)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one (PubChem CID 135927456) has the molecular formula C18H20N4O3S2 and a molecular weight of 404.52 g/mol. Its IUPAC name is 2-[(1R)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one
PubChem CID135927456
Molecular FormulaC18H20N4O3S2
Molecular Weight404.52 g/mol
Exact Mass404.10
IUPAC Name2-[(1R)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one
SMILESC[C@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C18H20N4O3S2/c1-13(17-19-15-6-3-2-5-14(15)18(23)20-17)21-8-10-22(11-9-21)27(24,25)16-7-4-12-26-16/h2-7,12-13H,8-11H2,1H3,(H,19,20,23)/t13-/m1/s1
InChIKeyZIMJGJHATQPSIV-CYBMUJFWSA-N
XLogP2.05
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(1R)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[(1S)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135922423
2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135846055
2-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135893529
2-[1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135846053
2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135890785
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 135901140
2-[(1R)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethyl]-3H-quinazolin-4-one
CID 135968881
2-[(1S)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135808760
2-[1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135846060
2-[(1R)-1-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135941959
2-[1-(4-phenylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one
CID 135952975
2-[(1R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3H-quinazolin-4-one
CID 136733854

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1R)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one (CID 135927456) is 2-[(1R)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1R)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1R)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one is C[C@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of 2-[(1R)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one?
The InChIKey is ZIMJGJHATQPSIV-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H20N4O3S2/c1-13(17-19-15-6-3-2-5-14(15)18(23)20-17)21-8-10-22(11-9-21)27(24,25)16-7-4-12-26-16/h2-7,12-13H,8-11H2,1H3,(H,19,20,23)/t13-/m1/s1.
What are the key properties of 2-[(1R)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one?
2-[(1R)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one has a molecular weight of 404.52 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135927456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).