7-(4-methylpiperazine-1-carbonyl)-2-phenacylsulfanyl-3-phenylquinazolin-4-one

C28H26N4O3S — CID 23992941

IUPAC7-(4-methylpiperazine-1-carbonyl)-2-phenacylsulfanyl-3-phenylquinazolin-4-one
SMILESCN1CCN(C(=O)c2ccc3c(=O)n(-c4ccccc4)c(SCC(=O)c4ccccc4)nc3c2)CC1
InChIInChI=1S/C28H26N4O3S/c1-30-14-16-31(17-15-30)26(34)21-12-13-23-24(18-21)29-28(32(27(23)35)22-10-6-3-7-11-22)36-19-25(33)20-8-4-2-5-9-20/h2-13,18H,14-17,19H2,1H3
InChIKeyJEKBGDOGSWNZFT-UHFFFAOYSA-N
MW498.61 g/mol
LogP3.75
Rot. Bonds6

About 7-(4-methylpiperazine-1-carbonyl)-2-phenacylsulfanyl-3-phenylquinazolin-4-one

7-(4-methylpiperazine-1-carbonyl)-2-phenacylsulfanyl-3-phenylquinazolin-4-one (PubChem CID 23992941) has the molecular formula C28H26N4O3S and a molecular weight of 498.61 g/mol. Its IUPAC name is 7-(4-methylpiperazine-1-carbonyl)-2-phenacylsulfanyl-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name7-(4-methylpiperazine-1-carbonyl)-2-phenacylsulfanyl-3-phenylquinazolin-4-one
PubChem CID23992941
Molecular FormulaC28H26N4O3S
Molecular Weight498.61 g/mol
Exact Mass498.17
IUPAC Name7-(4-methylpiperazine-1-carbonyl)-2-phenacylsulfanyl-3-phenylquinazolin-4-one
SMILESCN1CCN(C(=O)c2ccc3c(=O)n(-c4ccccc4)c(SCC(=O)c4ccccc4)nc3c2)CC1
InChIInChI=1S/C28H26N4O3S/c1-30-14-16-31(17-15-30)26(34)21-12-13-23-24(18-21)29-28(32(27(23)35)22-10-6-3-7-11-22)36-19-25(33)20-8-4-2-5-9-20/h2-13,18H,14-17,19H2,1H3
InChIKeyJEKBGDOGSWNZFT-UHFFFAOYSA-N
XLogP3.75
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-(4-methylpiperazine-1-carbonyl)-2-phenacylsulfanyl-3-phenylquinazolin-4-one with MolForge

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Related Compounds

ethyl 4-(4-oxo-2-phenacylsulfanyl-3-phenylquinazoline-7-carbonyl)piperazine-1-carboxylate
CID 6615989
1-[4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-phenylquinazoline-7-carbonyl]piperidine-4-carboxamide
CID 4605488
methyl 4-oxo-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3-phenylquinazoline-7-carboxylate
CID 2575065
2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 39855329
N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide
CID 46284287
2-benzylsulfanyl-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362524
6-bromo-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2983129
7-chloro-3-(3-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 112787006
3-(4-fluorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362224
3-(3,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362368
6-ethyl-2-phenacylsulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 1049646
3-(4-nitrophenyl)-2-phenacylsulfanylquinazolin-4-one
CID 4181796

Frequently Asked Questions

What is the IUPAC name of 7-(4-methylpiperazine-1-carbonyl)-2-phenacylsulfanyl-3-phenylquinazolin-4-one?
The IUPAC name of 7-(4-methylpiperazine-1-carbonyl)-2-phenacylsulfanyl-3-phenylquinazolin-4-one (CID 23992941) is 7-(4-methylpiperazine-1-carbonyl)-2-phenacylsulfanyl-3-phenylquinazolin-4-one.
What is the SMILES notation for 7-(4-methylpiperazine-1-carbonyl)-2-phenacylsulfanyl-3-phenylquinazolin-4-one?
The canonical SMILES for 7-(4-methylpiperazine-1-carbonyl)-2-phenacylsulfanyl-3-phenylquinazolin-4-one is CN1CCN(C(=O)c2ccc3c(=O)n(-c4ccccc4)c(SCC(=O)c4ccccc4)nc3c2)CC1.
What is the InChIKey of 7-(4-methylpiperazine-1-carbonyl)-2-phenacylsulfanyl-3-phenylquinazolin-4-one?
The InChIKey is JEKBGDOGSWNZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3S/c1-30-14-16-31(17-15-30)26(34)21-12-13-23-24(18-21)29-28(32(27(23)35)22-10-6-3-7-11-22)36-19-25(33)20-8-4-2-5-9-20/h2-13,18H,14-17,19H2,1H3.
What are the key properties of 7-(4-methylpiperazine-1-carbonyl)-2-phenacylsulfanyl-3-phenylquinazolin-4-one?
7-(4-methylpiperazine-1-carbonyl)-2-phenacylsulfanyl-3-phenylquinazolin-4-one has a molecular weight of 498.61 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylpiperazine-1-carbonyl)-2-phenacylsulfanyl-3-phenylquinazolin-4-one is sourced from PubChem (CID 23992941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).