2-[(1S)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one

C18H19ClN4O3S2 — CID 135922423

IUPAC2-[(1S)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
SMILESC[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C18H19ClN4O3S2/c1-12(17-20-14-5-3-2-4-13(14)18(24)21-17)22-8-10-23(11-9-22)28(25,26)16-7-6-15(19)27-16/h2-7,12H,8-11H2,1H3,(H,20,21,24)/t12-/m0/s1
InChIKeyUJNZRKGAPRVITG-LBPRGKRZSA-N
MW438.96 g/mol
LogP2.71
Rot. Bonds4

About 2-[(1S)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one

2-[(1S)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one (PubChem CID 135922423) has the molecular formula C18H19ClN4O3S2 and a molecular weight of 438.96 g/mol. Its IUPAC name is 2-[(1S)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
PubChem CID135922423
Molecular FormulaC18H19ClN4O3S2
Molecular Weight438.96 g/mol
Exact Mass438.06
IUPAC Name2-[(1S)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
SMILESC[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C18H19ClN4O3S2/c1-12(17-20-14-5-3-2-4-13(14)18(24)21-17)22-8-10-23(11-9-22)28(25,26)16-7-6-15(19)27-16/h2-7,12H,8-11H2,1H3,(H,20,21,24)/t12-/m0/s1
InChIKeyUJNZRKGAPRVITG-LBPRGKRZSA-N
XLogP2.71
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one (CID 135922423) is 2-[(1S)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one is C[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1.
What is the InChIKey of 2-[(1S)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one?
The InChIKey is UJNZRKGAPRVITG-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19ClN4O3S2/c1-12(17-20-14-5-3-2-4-13(14)18(24)21-17)22-8-10-23(11-9-22)28(25,26)16-7-6-15(19)27-16/h2-7,12H,8-11H2,1H3,(H,20,21,24)/t12-/m0/s1.
What are the key properties of 2-[(1S)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one?
2-[(1S)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one has a molecular weight of 438.96 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135922423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).