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

C21H15ClN4O3S — CID 22518538

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]pteridin-4-one
SMILESO=c1c2nccnc2nc(SCc2ccccc2Cl)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H15ClN4O3S/c22-15-4-2-1-3-14(15)11-30-21-25-19-18(23-7-8-24-19)20(27)26(21)10-13-5-6-16-17(9-13)29-12-28-16/h1-9H,10-12H2
InChIKeyWHSWFNIDGAORHS-UHFFFAOYSA-N
MW438.90 g/mol
LogP3.91
Rot. Bonds5

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

3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]pteridin-4-one (PubChem CID 22518538) has the molecular formula C21H15ClN4O3S and a molecular weight of 438.90 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]pteridin-4-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]pteridin-4-one
PubChem CID22518538
Molecular FormulaC21H15ClN4O3S
Molecular Weight438.90 g/mol
Exact Mass438.06
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]pteridin-4-one
SMILESO=c1c2nccnc2nc(SCc2ccccc2Cl)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H15ClN4O3S/c22-15-4-2-1-3-14(15)11-30-21-25-19-18(23-7-8-24-19)20(27)26(21)10-13-5-6-16-17(9-13)29-12-28-16/h1-9H,10-12H2
InChIKeyWHSWFNIDGAORHS-UHFFFAOYSA-N
XLogP3.91
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.90
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]quinazolin-4-one
CID 4596521
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 22518548
2-[(2-fluorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]pteridin-4-one
CID 22518341
2-[(4-chlorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)pteridin-4-one
CID 22518403
2-[(4-chlorophenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)pteridin-4-one
CID 22518587
2-[(3-fluorophenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]pteridin-4-one
CID 22518637
2-[(3-methoxyphenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]pteridin-4-one
CID 22518654
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 27557424
3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methylsulfanyl]quinazolin-4-one
CID 5198802
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
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-[(2-chlorophenyl)methylsulfanyl]pteridin-4-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]pteridin-4-one (CID 22518538) is 3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]pteridin-4-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]pteridin-4-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]pteridin-4-one is O=c1c2nccnc2nc(SCc2ccccc2Cl)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]pteridin-4-one?
The InChIKey is WHSWFNIDGAORHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O3S/c22-15-4-2-1-3-14(15)11-30-21-25-19-18(23-7-8-24-19)20(27)26(21)10-13-5-6-16-17(9-13)29-12-28-16/h1-9H,10-12H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]pteridin-4-one?
3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]pteridin-4-one has a molecular weight of 438.90 g/mol, XLogP of 3.91, 5 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-[(2-chlorophenyl)methylsulfanyl]pteridin-4-one is sourced from PubChem (CID 22518538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).