2-(4-imino-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-phenylethanone

C26H19N3OS2 — CID 11518119

IUPAC2-(4-imino-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-phenylethanone
SMILES[H]/N=c1/c2c(-c3ccccc3)csc2nc(SCC(=O)c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C26H19N3OS2/c27-24-23-21(18-10-4-1-5-11-18)16-31-25(23)28-26(29(24)20-14-8-3-9-15-20)32-17-22(30)19-12-6-2-7-13-19/h1-16,27H,17H2/b27-24-
InChIKeyTYVBFDSDCNPVTC-PNHLSOANSA-N
MW453.59 g/mol
LogP6.21
Rot. Bonds6

About 2-(4-imino-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-phenylethanone

2-(4-imino-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-phenylethanone (PubChem CID 11518119) has the molecular formula C26H19N3OS2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 2-(4-imino-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-phenylethanone.

Molecular Properties

Compound Name2-(4-imino-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-phenylethanone
PubChem CID11518119
Molecular FormulaC26H19N3OS2
Molecular Weight453.59 g/mol
Exact Mass453.10
IUPAC Name2-(4-imino-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-phenylethanone
SMILES[H]/N=c1/c2c(-c3ccccc3)csc2nc(SCC(=O)c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C26H19N3OS2/c27-24-23-21(18-10-4-1-5-11-18)16-31-25(23)28-26(29(24)20-14-8-3-9-15-20)32-17-22(30)19-12-6-2-7-13-19/h1-16,27H,17H2/b27-24-
InChIKeyTYVBFDSDCNPVTC-PNHLSOANSA-N
XLogP6.21
TPSA58.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
5-(4-chlorophenyl)-2-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 2382663
2-[3-(4-fluorophenyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
CID 91065348
N-(3,4-dimethylphenyl)-2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2383702
N-(2-morpholin-4-ylphenyl)-2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2401622
2-(naphthalen-1-ylmethylsulfanyl)-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
CID 2132856
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 40914055
2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid
CID 91265517
6-hydroxy-2-phenacylsulfanyl-3-phenylpyrimidin-4-one
CID 135402231
2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylacetamide
CID 3332160
2-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 15879978
2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 4664660

Frequently Asked Questions

What is the IUPAC name of 2-(4-imino-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-phenylethanone?
The IUPAC name of 2-(4-imino-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-phenylethanone (CID 11518119) is 2-(4-imino-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-phenylethanone.
What is the SMILES notation for 2-(4-imino-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-phenylethanone?
The canonical SMILES for 2-(4-imino-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-phenylethanone is [H]/N=c1/c2c(-c3ccccc3)csc2nc(SCC(=O)c2ccccc2)n1-c1ccccc1.
What is the InChIKey of 2-(4-imino-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-phenylethanone?
The InChIKey is TYVBFDSDCNPVTC-PNHLSOANSA-N. The full InChI is InChI=1S/C26H19N3OS2/c27-24-23-21(18-10-4-1-5-11-18)16-31-25(23)28-26(29(24)20-14-8-3-9-15-20)32-17-22(30)19-12-6-2-7-13-19/h1-16,27H,17H2/b27-24-.
What are the key properties of 2-(4-imino-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-phenylethanone?
2-(4-imino-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-phenylethanone has a molecular weight of 453.59 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-imino-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-phenylethanone is sourced from PubChem (CID 11518119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).