2-(naphthalen-1-ylmethylsulfanyl)-3,5-diphenylthieno[2,3-d]pyrimidin-4-one

C29H20N2OS2 — CID 2132856

IUPAC2-(naphthalen-1-ylmethylsulfanyl)-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2c(-c3ccccc3)csc2nc(SCc2cccc3ccccc23)n1-c1ccccc1
InChIInChI=1S/C29H20N2OS2/c32-28-26-25(21-10-3-1-4-11-21)19-33-27(26)30-29(31(28)23-15-5-2-6-16-23)34-18-22-14-9-13-20-12-7-8-17-24(20)22/h1-17,19H,18H2
InChIKeySMCCKIQYCAUNKB-UHFFFAOYSA-N
MW476.63 g/mol
LogP7.56
Rot. Bonds5

About 2-(naphthalen-1-ylmethylsulfanyl)-3,5-diphenylthieno[2,3-d]pyrimidin-4-one

2-(naphthalen-1-ylmethylsulfanyl)-3,5-diphenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 2132856) has the molecular formula C29H20N2OS2 and a molecular weight of 476.63 g/mol. Its IUPAC name is 2-(naphthalen-1-ylmethylsulfanyl)-3,5-diphenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(naphthalen-1-ylmethylsulfanyl)-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
PubChem CID2132856
Molecular FormulaC29H20N2OS2
Molecular Weight476.63 g/mol
Exact Mass476.10
IUPAC Name2-(naphthalen-1-ylmethylsulfanyl)-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2c(-c3ccccc3)csc2nc(SCc2cccc3ccccc23)n1-c1ccccc1
InChIInChI=1S/C29H20N2OS2/c32-28-26-25(21-10-3-1-4-11-21)19-33-27(26)30-29(31(28)23-15-5-2-6-16-23)34-18-22-14-9-13-20-12-7-8-17-24(20)22/h1-17,19H,18H2
InChIKeySMCCKIQYCAUNKB-UHFFFAOYSA-N
XLogP7.56
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.63
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
CID 2383686
2-[3-(4-fluorophenyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
CID 91065348
2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid
CID 91265517
5-(4-chlorophenyl)-2-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 2382663
N-(3,4-dimethylphenyl)-2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2383702
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 3294904
N-(2-morpholin-4-ylphenyl)-2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2401622
2-[(2-chlorophenyl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 8902196
3-amino-2-[(4-fluorophenyl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 2416008
2-(4-imino-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-phenylethanone
CID 11518119
N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
CID 2243055
3-methyl-2-[(4-methylsulfanylphenyl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 18272910

Frequently Asked Questions

What is the IUPAC name of 2-(naphthalen-1-ylmethylsulfanyl)-3,5-diphenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(naphthalen-1-ylmethylsulfanyl)-3,5-diphenylthieno[2,3-d]pyrimidin-4-one (CID 2132856) is 2-(naphthalen-1-ylmethylsulfanyl)-3,5-diphenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(naphthalen-1-ylmethylsulfanyl)-3,5-diphenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(naphthalen-1-ylmethylsulfanyl)-3,5-diphenylthieno[2,3-d]pyrimidin-4-one is O=c1c2c(-c3ccccc3)csc2nc(SCc2cccc3ccccc23)n1-c1ccccc1.
What is the InChIKey of 2-(naphthalen-1-ylmethylsulfanyl)-3,5-diphenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is SMCCKIQYCAUNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N2OS2/c32-28-26-25(21-10-3-1-4-11-21)19-33-27(26)30-29(31(28)23-15-5-2-6-16-23)34-18-22-14-9-13-20-12-7-8-17-24(20)22/h1-17,19H,18H2.
What are the key properties of 2-(naphthalen-1-ylmethylsulfanyl)-3,5-diphenylthieno[2,3-d]pyrimidin-4-one?
2-(naphthalen-1-ylmethylsulfanyl)-3,5-diphenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 476.63 g/mol, XLogP of 7.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-1-ylmethylsulfanyl)-3,5-diphenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2132856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).