6-chloro-3-ethyl-2-[(1S)-2-oxo-1-phenyl-2-piperazin-1-ylethyl]sulfanylquinazolin-4-one

C22H23ClN4O2S — CID 177055989

IUPAC6-chloro-3-ethyl-2-[(1S)-2-oxo-1-phenyl-2-piperazin-1-ylethyl]sulfanylquinazolin-4-one
SMILESCCn1c(S[C@H](C(=O)N2CCNCC2)c2ccccc2)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C22H23ClN4O2S/c1-2-27-20(28)17-14-16(23)8-9-18(17)25-22(27)30-19(15-6-4-3-5-7-15)21(29)26-12-10-24-11-13-26/h3-9,14,19,24H,2,10-13H2,1H3/t19-/m0/s1
InChIKeyHKKUMPRJZGYWBH-IBGZPJMESA-N
MW442.97 g/mol
LogP3.34
Rot. Bonds5

About 6-chloro-3-ethyl-2-[(1S)-2-oxo-1-phenyl-2-piperazin-1-ylethyl]sulfanylquinazolin-4-one

6-chloro-3-ethyl-2-[(1S)-2-oxo-1-phenyl-2-piperazin-1-ylethyl]sulfanylquinazolin-4-one (PubChem CID 177055989) has the molecular formula C22H23ClN4O2S and a molecular weight of 442.97 g/mol. Its IUPAC name is 6-chloro-3-ethyl-2-[(1S)-2-oxo-1-phenyl-2-piperazin-1-ylethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name6-chloro-3-ethyl-2-[(1S)-2-oxo-1-phenyl-2-piperazin-1-ylethyl]sulfanylquinazolin-4-one
PubChem CID177055989
Molecular FormulaC22H23ClN4O2S
Molecular Weight442.97 g/mol
Exact Mass442.12
IUPAC Name6-chloro-3-ethyl-2-[(1S)-2-oxo-1-phenyl-2-piperazin-1-ylethyl]sulfanylquinazolin-4-one
SMILESCCn1c(S[C@H](C(=O)N2CCNCC2)c2ccccc2)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C22H23ClN4O2S/c1-2-27-20(28)17-14-16(23)8-9-18(17)25-22(27)30-19(15-6-4-3-5-7-15)21(29)26-12-10-24-11-13-26/h3-9,14,19,24H,2,10-13H2,1H3/t19-/m0/s1
InChIKeyHKKUMPRJZGYWBH-IBGZPJMESA-N
XLogP3.34
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-chloro-3-ethyl-2-[(1S)-2-oxo-1-phenyl-2-piperazin-1-ylethyl]sulfanylquinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[1-[2-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetyl]azetidin-3-yl]-N-methylacetamide
CID 177055973
ethyl 2-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetate
CID 177056525
3-ethyl-2-[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl]sulfanylquinazolin-4-one
CID 7702486
6-bromo-3-ethyl-2-(2-morpholin-4-yl-2-oxo-1-phenylethyl)sulfanylquinazolin-4-one
CID 43031860
7-chloro-2-[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl]sulfanyl-3-propylquinazolin-4-one
CID 40811720
6,7-dichloro-3-ethyl-2-[2-(2-methylpyrrolidin-1-yl)-2-oxo-1-phenylethyl]sulfanylquinazolin-4-one
CID 177054414
6-chloro-3-ethyl-2-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one;ethane;3-formamido-N-(3-methylpentyl)-N-propylpropanamide
CID 177056534
tert-butyl (2R)-1-[2-(6,7-dichloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidine-2-carboxylate
CID 177054434
6-chloro-3-ethyl-2-(1-oxo-2-phenyl-1-pyrrolidin-1-ylpropan-2-yl)sulfanylquinazolin-4-one
CID 177056292
tert-butyl 4-[(2R)-2-[(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)-methylamino]-2-phenylacetyl]piperazine-1-carboxylate
CID 177056148
2-[1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one
CID 18286837
2-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetic acid
CID 7174443

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-ethyl-2-[(1S)-2-oxo-1-phenyl-2-piperazin-1-ylethyl]sulfanylquinazolin-4-one?
The IUPAC name of 6-chloro-3-ethyl-2-[(1S)-2-oxo-1-phenyl-2-piperazin-1-ylethyl]sulfanylquinazolin-4-one (CID 177055989) is 6-chloro-3-ethyl-2-[(1S)-2-oxo-1-phenyl-2-piperazin-1-ylethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 6-chloro-3-ethyl-2-[(1S)-2-oxo-1-phenyl-2-piperazin-1-ylethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 6-chloro-3-ethyl-2-[(1S)-2-oxo-1-phenyl-2-piperazin-1-ylethyl]sulfanylquinazolin-4-one is CCn1c(S[C@H](C(=O)N2CCNCC2)c2ccccc2)nc2ccc(Cl)cc2c1=O.
What is the InChIKey of 6-chloro-3-ethyl-2-[(1S)-2-oxo-1-phenyl-2-piperazin-1-ylethyl]sulfanylquinazolin-4-one?
The InChIKey is HKKUMPRJZGYWBH-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23ClN4O2S/c1-2-27-20(28)17-14-16(23)8-9-18(17)25-22(27)30-19(15-6-4-3-5-7-15)21(29)26-12-10-24-11-13-26/h3-9,14,19,24H,2,10-13H2,1H3/t19-/m0/s1.
What are the key properties of 6-chloro-3-ethyl-2-[(1S)-2-oxo-1-phenyl-2-piperazin-1-ylethyl]sulfanylquinazolin-4-one?
6-chloro-3-ethyl-2-[(1S)-2-oxo-1-phenyl-2-piperazin-1-ylethyl]sulfanylquinazolin-4-one has a molecular weight of 442.97 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-ethyl-2-[(1S)-2-oxo-1-phenyl-2-piperazin-1-ylethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 177055989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).