7-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one

C21H21ClN4O2S — CID 31936059

IUPAC7-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCn1c(=S)[nH]c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2c1=O
InChIInChI=1S/C21H21ClN4O2S/c1-2-26-20(28)17-7-6-14(12-18(17)23-21(26)29)19(27)25-10-8-24(9-11-25)16-5-3-4-15(22)13-16/h3-7,12-13H,2,8-11H2,1H3,(H,23,29)
InChIKeyUPPHGQNEHXXUDI-UHFFFAOYSA-N
MW428.95 g/mol
LogP3.69
Rot. Bonds3

About 7-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one

7-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 31936059) has the molecular formula C21H21ClN4O2S and a molecular weight of 428.95 g/mol. Its IUPAC name is 7-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name7-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID31936059
Molecular FormulaC21H21ClN4O2S
Molecular Weight428.95 g/mol
Exact Mass428.11
IUPAC Name7-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCn1c(=S)[nH]c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2c1=O
InChIInChI=1S/C21H21ClN4O2S/c1-2-26-20(28)17-7-6-14(12-18(17)23-21(26)29)19(27)25-10-8-24(9-11-25)16-5-3-4-15(22)13-16/h3-7,12-13H,2,8-11H2,1H3,(H,23,29)
InChIKeyUPPHGQNEHXXUDI-UHFFFAOYSA-N
XLogP3.69
TPSA61.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.95
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

7-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 5195635
3-ethyl-7-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 39640964
7-(azepane-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27659116
3-ethyl-7-[4-(4-propan-2-ylbenzoyl)piperazine-1-carbonyl]-1H-quinazoline-2,4-dione
CID 55827425
3-[(4-chlorophenyl)methyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3384637
(4-bromophenyl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069932
[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069884
3-(2-methoxyethyl)-7-(4-methylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4194151
3-ethyl-7-[(2R)-2-ethylazepane-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 99610462
3-[(3-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 56771636
[4-(3-chlorophenyl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 788974
N,N,3-triethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 37250315

Frequently Asked Questions

What is the IUPAC name of 7-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 7-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one (CID 31936059) is 7-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 7-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 7-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one is CCn1c(=S)[nH]c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2c1=O.
What is the InChIKey of 7-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is UPPHGQNEHXXUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2S/c1-2-26-20(28)17-7-6-14(12-18(17)23-21(26)29)19(27)25-10-8-24(9-11-25)16-5-3-4-15(22)13-16/h3-7,12-13H,2,8-11H2,1H3,(H,23,29).
What are the key properties of 7-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one?
7-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 428.95 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 31936059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).