2-[(4-chlorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)pteridin-4-one

C18H13ClN4O2S — CID 22518403

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)pteridin-4-one
SMILESO=c1c2nccnc2nc(SCc2ccc(Cl)cc2)n1Cc1ccco1
InChIInChI=1S/C18H13ClN4O2S/c19-13-5-3-12(4-6-13)11-26-18-22-16-15(20-7-8-21-16)17(24)23(18)10-14-2-1-9-25-14/h1-9H,10-11H2
InChIKeyNSAILBFCYSODLS-UHFFFAOYSA-N
MW384.85 g/mol
LogP3.77
Rot. Bonds5

About 2-[(4-chlorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)pteridin-4-one

2-[(4-chlorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)pteridin-4-one (PubChem CID 22518403) has the molecular formula C18H13ClN4O2S and a molecular weight of 384.85 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)pteridin-4-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)pteridin-4-one
PubChem CID22518403
Molecular FormulaC18H13ClN4O2S
Molecular Weight384.85 g/mol
Exact Mass384.04
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)pteridin-4-one
SMILESO=c1c2nccnc2nc(SCc2ccc(Cl)cc2)n1Cc1ccco1
InChIInChI=1S/C18H13ClN4O2S/c19-13-5-3-12(4-6-13)11-26-18-22-16-15(20-7-8-21-16)17(24)23(18)10-14-2-1-9-25-14/h1-9H,10-11H2
InChIKeyNSAILBFCYSODLS-UHFFFAOYSA-N
XLogP3.77
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.85
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)pteridin-4-one
CID 22518587
N-(2-fluorophenyl)-2-[3-(furan-2-ylmethyl)-4-oxopteridin-2-yl]sulfanylacetamide
CID 22518420
2-[3-(furan-2-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 22518409
7-chloro-3-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 4818921
2-[(3-fluorophenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]pteridin-4-one
CID 22518637
3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]pteridin-4-one
CID 22518538
3-[(4-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazole
CID 7989371
2-[(2-fluorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]pteridin-4-one
CID 22518341
2-[(5-chloroquinolin-8-yl)methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one
CID 38867233
2-[(3-methoxyphenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]pteridin-4-one
CID 22518654
2-[(4-fluorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one
CID 53335521
2-[3-[(4-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 22518520

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)pteridin-4-one?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)pteridin-4-one (CID 22518403) is 2-[(4-chlorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)pteridin-4-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)pteridin-4-one?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)pteridin-4-one is O=c1c2nccnc2nc(SCc2ccc(Cl)cc2)n1Cc1ccco1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)pteridin-4-one?
The InChIKey is NSAILBFCYSODLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O2S/c19-13-5-3-12(4-6-13)11-26-18-22-16-15(20-7-8-21-16)17(24)23(18)10-14-2-1-9-25-14/h1-9H,10-11H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)pteridin-4-one?
2-[(4-chlorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)pteridin-4-one has a molecular weight of 384.85 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)pteridin-4-one is sourced from PubChem (CID 22518403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).