6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one

C30H27ClN4O5S — CID 15993039

IUPAC6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
SMILESO=C(CSc1nc2cc3c(cc2c(=O)n1CCC(=O)N1CCN(c2ccccc2)CC1)OCO3)c1ccc(Cl)cc1
InChIInChI=1S/C30H27ClN4O5S/c31-21-8-6-20(7-9-21)25(36)18-41-30-32-24-17-27-26(39-19-40-27)16-23(24)29(38)35(30)11-10-28(37)34-14-12-33(13-15-34)22-4-2-1-3-5-22/h1-9,16-17H,10-15,18-19H2
InChIKeyYXIBUAPRZOWRTC-UHFFFAOYSA-N
MW591.09 g/mol
LogP4.49
Rot. Bonds8

About 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one

6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one (PubChem CID 15993039) has the molecular formula C30H27ClN4O5S and a molecular weight of 591.09 g/mol. Its IUPAC name is 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one.

Molecular Properties

Compound Name6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
PubChem CID15993039
Molecular FormulaC30H27ClN4O5S
Molecular Weight591.09 g/mol
Exact Mass590.14
IUPAC Name6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
SMILESO=C(CSc1nc2cc3c(cc2c(=O)n1CCC(=O)N1CCN(c2ccccc2)CC1)OCO3)c1ccc(Cl)cc1
InChIInChI=1S/C30H27ClN4O5S/c31-21-8-6-20(7-9-21)25(36)18-41-30-32-24-17-27-26(39-19-40-27)16-23(24)29(38)35(30)11-10-28(37)34-14-12-33(13-15-34)22-4-2-1-3-5-22/h1-9,16-17H,10-15,18-19H2
InChIKeyYXIBUAPRZOWRTC-UHFFFAOYSA-N
XLogP4.49
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.09
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one with MolForge

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Related Compounds

N-(4-methoxyphenyl)-2-[[8-oxo-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide
CID 46369903
6-[(2-chlorophenyl)methylsulfanyl]-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 46370129
6-[(2-fluorophenyl)methylsulfanyl]-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 46370126
(2S)-2-[[8-oxo-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(pyridin-3-ylmethyl)butanamide
CID 92907209
N-(4-ethylphenyl)-2-[[8-oxo-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide
CID 46370153
N-(furan-2-ylmethyl)-2-[[8-oxo-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide
CID 46370147
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(8-oxo-6-phenacylsulfanyl-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide
CID 46369873
3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-phenacylsulfanylquinazolin-4-one
CID 22589661
2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3-propylquinazolin-4-one
CID 2481575
N-(2-methoxyethyl)-2-[4-oxo-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]quinazolin-2-yl]sulfanylacetamide
CID 4569711
3-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 4812097
4-[[6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 46370095

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The IUPAC name of 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one (CID 15993039) is 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one.
What is the SMILES notation for 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The canonical SMILES for 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one is O=C(CSc1nc2cc3c(cc2c(=O)n1CCC(=O)N1CCN(c2ccccc2)CC1)OCO3)c1ccc(Cl)cc1.
What is the InChIKey of 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The InChIKey is YXIBUAPRZOWRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN4O5S/c31-21-8-6-20(7-9-21)25(36)18-41-30-32-24-17-27-26(39-19-40-27)16-23(24)29(38)35(30)11-10-28(37)34-14-12-33(13-15-34)22-4-2-1-3-5-22/h1-9,16-17H,10-15,18-19H2.
What are the key properties of 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one?
6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one has a molecular weight of 591.09 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one is sourced from PubChem (CID 15993039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).