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

C18H13ClN4OS2 — CID 22518587

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)pteridin-4-one
SMILESO=c1c2nccnc2nc(SCc2ccc(Cl)cc2)n1Cc1cccs1
InChIInChI=1S/C18H13ClN4OS2/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
InChIKeyMRIOIEYLXZHYPN-UHFFFAOYSA-N
MW400.92 g/mol
LogP4.24
Rot. Bonds5

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

2-[(4-chlorophenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)pteridin-4-one (PubChem CID 22518587) has the molecular formula C18H13ClN4OS2 and a molecular weight of 400.92 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)pteridin-4-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)pteridin-4-one
PubChem CID22518587
Molecular FormulaC18H13ClN4OS2
Molecular Weight400.92 g/mol
Exact Mass400.02
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)pteridin-4-one
SMILESO=c1c2nccnc2nc(SCc2ccc(Cl)cc2)n1Cc1cccs1
InChIInChI=1S/C18H13ClN4OS2/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
InChIKeyMRIOIEYLXZHYPN-UHFFFAOYSA-N
XLogP4.24
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.92
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)pteridin-4-one
CID 22518403
N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)pteridin-2-yl]sulfanylacetamide
CID 22518605
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
2-[(2-fluorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]pteridin-4-one
CID 22518341
2-[(3-methoxyphenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]pteridin-4-one
CID 22518654
3-(thiophen-2-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one
CID 4526258
2-[3-[(4-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 22518520
2-benzylsulfanyl-6-bromo-3-(thiophen-2-ylmethyl)quinazolin-4-one
CID 153124526
4-[(3-bromophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50770122
2-[3-[(4-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 22518535
2-[3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-oxopropyl]sulfanyl-3-(2-phenylethyl)pteridin-4-one
CID 167606799

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)pteridin-4-one?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)pteridin-4-one (CID 22518587) is 2-[(4-chlorophenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)pteridin-4-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)pteridin-4-one?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)pteridin-4-one is O=c1c2nccnc2nc(SCc2ccc(Cl)cc2)n1Cc1cccs1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)pteridin-4-one?
The InChIKey is MRIOIEYLXZHYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4OS2/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-(thiophen-2-ylmethyl)pteridin-4-one?
2-[(4-chlorophenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)pteridin-4-one has a molecular weight of 400.92 g/mol, XLogP of 4.24, 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-(thiophen-2-ylmethyl)pteridin-4-one is sourced from PubChem (CID 22518587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).