6-[(2-chlorophenyl)methylsulfanyl]-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one

C34H29ClN4O4S — CID 46370129

IUPAC6-[(2-chlorophenyl)methylsulfanyl]-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
SMILESO=C(c1ccc(Cn2c(SCc3ccccc3Cl)nc3cc4c(cc3c2=O)OCO4)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C34H29ClN4O4S/c35-28-9-5-4-6-25(28)21-44-34-36-29-19-31-30(42-22-43-31)18-27(29)33(41)39(34)20-23-10-12-24(13-11-23)32(40)38-16-14-37(15-17-38)26-7-2-1-3-8-26/h1-13,18-19H,14-17,20-22H2
InChIKeyAJYHUYRKWDBFML-UHFFFAOYSA-N
MW625.15 g/mol
LogP6.08
Rot. Bonds7

About 6-[(2-chlorophenyl)methylsulfanyl]-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one

6-[(2-chlorophenyl)methylsulfanyl]-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one (PubChem CID 46370129) has the molecular formula C34H29ClN4O4S and a molecular weight of 625.15 g/mol. Its IUPAC name is 6-[(2-chlorophenyl)methylsulfanyl]-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one.

Molecular Properties

Compound Name6-[(2-chlorophenyl)methylsulfanyl]-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
PubChem CID46370129
Molecular FormulaC34H29ClN4O4S
Molecular Weight625.15 g/mol
Exact Mass624.16
IUPAC Name6-[(2-chlorophenyl)methylsulfanyl]-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
SMILESO=C(c1ccc(Cn2c(SCc3ccccc3Cl)nc3cc4c(cc3c2=O)OCO4)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C34H29ClN4O4S/c35-28-9-5-4-6-25(28)21-44-34-36-29-19-31-30(42-22-43-31)18-27(29)33(41)39(34)20-23-10-12-24(13-11-23)32(40)38-16-14-37(15-17-38)26-7-2-1-3-8-26/h1-13,18-19H,14-17,20-22H2
InChIKeyAJYHUYRKWDBFML-UHFFFAOYSA-N
XLogP6.08
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.15
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-[(2-fluorophenyl)methylsulfanyl]-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 46370126
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-(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
3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]quinazolin-4-one
CID 4596521
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
2-[(3-chlorophenyl)methylsulfanyl]-3-pentyl-7-(4-phenylpiperazine-1-carbonyl)quinazolin-4-one
CID 46503132
3-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one
CID 4103886
2-[(2-chlorophenyl)methylsulfanyl]-6-morpholin-4-yl-3-(2-phenylethyl)quinazolin-4-one
CID 4299251
3-benzyl-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 46360954
methyl 3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 4194908
3-(1,3-benzodioxol-5-ylmethyl)-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-phenacylsulfanylquinazolin-4-one
CID 4080739
2-[(2-chlorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
CID 51365422

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chlorophenyl)methylsulfanyl]-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The IUPAC name of 6-[(2-chlorophenyl)methylsulfanyl]-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one (CID 46370129) is 6-[(2-chlorophenyl)methylsulfanyl]-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one.
What is the SMILES notation for 6-[(2-chlorophenyl)methylsulfanyl]-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The canonical SMILES for 6-[(2-chlorophenyl)methylsulfanyl]-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one is O=C(c1ccc(Cn2c(SCc3ccccc3Cl)nc3cc4c(cc3c2=O)OCO4)cc1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 6-[(2-chlorophenyl)methylsulfanyl]-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The InChIKey is AJYHUYRKWDBFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClN4O4S/c35-28-9-5-4-6-25(28)21-44-34-36-29-19-31-30(42-22-43-31)18-27(29)33(41)39(34)20-23-10-12-24(13-11-23)32(40)38-16-14-37(15-17-38)26-7-2-1-3-8-26/h1-13,18-19H,14-17,20-22H2.
What are the key properties of 6-[(2-chlorophenyl)methylsulfanyl]-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one?
6-[(2-chlorophenyl)methylsulfanyl]-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one has a molecular weight of 625.15 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chlorophenyl)methylsulfanyl]-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one is sourced from PubChem (CID 46370129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).