3-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one

C27H24ClN3O4S — CID 4103886

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one
SMILESO=c1c2cc(N3CCOCC3)ccc2nc(SCc2ccc(Cl)cc2)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C27H24ClN3O4S/c28-20-4-1-18(2-5-20)16-36-27-29-23-7-6-21(30-9-11-33-12-10-30)14-22(23)26(32)31(27)15-19-3-8-24-25(13-19)35-17-34-24/h1-8,13-14H,9-12,15-17H2
InChIKeyFBSKFMLXEFEVLR-UHFFFAOYSA-N
MW522.03 g/mol
LogP4.96
Rot. Bonds6

About 3-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one

3-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one (PubChem CID 4103886) has the molecular formula C27H24ClN3O4S and a molecular weight of 522.03 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one
PubChem CID4103886
Molecular FormulaC27H24ClN3O4S
Molecular Weight522.03 g/mol
Exact Mass521.12
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one
SMILESO=c1c2cc(N3CCOCC3)ccc2nc(SCc2ccc(Cl)cc2)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C27H24ClN3O4S/c28-20-4-1-18(2-5-20)16-36-27-29-23-7-6-21(30-9-11-33-12-10-30)14-22(23)26(32)31(27)15-19-3-8-24-25(13-19)35-17-34-24/h1-8,13-14H,9-12,15-17H2
InChIKeyFBSKFMLXEFEVLR-UHFFFAOYSA-N
XLogP4.96
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.03
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-fluorophenyl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one
CID 3374219
3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 5096014
3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]quinazolin-4-one
CID 4596521
2-[(2-chlorophenyl)methylsulfanyl]-6-morpholin-4-yl-3-(2-phenylethyl)quinazolin-4-one
CID 4299251
3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methylsulfanyl]quinazolin-4-one
CID 5198802
3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-2-phenacylsulfanylquinazolin-4-one
CID 5096012
N-(4-methoxyphenyl)-2-[3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3374072
3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 53366503
3-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one
CID 5198601
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)piperazine
CID 791218
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-ethylquinazolin-4-one
CID 7559050
6-[(2-chlorophenyl)methylsulfanyl]-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 46370129

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one (CID 4103886) is 3-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one is O=c1c2cc(N3CCOCC3)ccc2nc(SCc2ccc(Cl)cc2)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one?
The InChIKey is FBSKFMLXEFEVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O4S/c28-20-4-1-18(2-5-20)16-36-27-29-23-7-6-21(30-9-11-33-12-10-30)14-22(23)26(32)31(27)15-19-3-8-24-25(13-19)35-17-34-24/h1-8,13-14H,9-12,15-17H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one?
3-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one has a molecular weight of 522.03 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one is sourced from PubChem (CID 4103886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).