2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-phenylphenyl)acetamide

C26H21N3O2S2 — CID 71600976

IUPAC2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-phenylphenyl)acetamide
SMILESO=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1cccc(-c2ccccc2)c1
InChIInChI=1S/C26H21N3O2S2/c30-23(27-20-11-7-10-19(16-20)18-8-3-1-4-9-18)17-33-26-28-22-14-15-32-24(22)25(31)29(26)21-12-5-2-6-13-21/h1-13,16H,14-15,17H2,(H,27,30)
InChIKeyZKKNHWCJWXVAIX-UHFFFAOYSA-N
MW471.61 g/mol
LogP5.28
Rot. Bonds6

About 2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-phenylphenyl)acetamide

2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-phenylphenyl)acetamide (PubChem CID 71600976) has the molecular formula C26H21N3O2S2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-phenylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-phenylphenyl)acetamide
PubChem CID71600976
Molecular FormulaC26H21N3O2S2
Molecular Weight471.61 g/mol
Exact Mass471.11
IUPAC Name2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-phenylphenyl)acetamide
SMILESO=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1cccc(-c2ccccc2)c1
InChIInChI=1S/C26H21N3O2S2/c30-23(27-20-11-7-10-19(16-20)18-8-3-1-4-9-18)17-33-26-28-22-14-15-32-24(22)25(31)29(26)21-12-5-2-6-13-21/h1-13,16H,14-15,17H2,(H,27,30)
InChIKeyZKKNHWCJWXVAIX-UHFFFAOYSA-N
XLogP5.28
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.61
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-phenylphenyl)acetamide?
The IUPAC name of 2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-phenylphenyl)acetamide (CID 71600976) is 2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-phenylphenyl)acetamide.
What is the SMILES notation for 2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-phenylphenyl)acetamide?
The canonical SMILES for 2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-phenylphenyl)acetamide is O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1cccc(-c2ccccc2)c1.
What is the InChIKey of 2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-phenylphenyl)acetamide?
The InChIKey is ZKKNHWCJWXVAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O2S2/c30-23(27-20-11-7-10-19(16-20)18-8-3-1-4-9-18)17-33-26-28-22-14-15-32-24(22)25(31)29(26)21-12-5-2-6-13-21/h1-13,16H,14-15,17H2,(H,27,30).
What are the key properties of 2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-phenylphenyl)acetamide?
2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-phenylphenyl)acetamide has a molecular weight of 471.61 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-phenylphenyl)acetamide is sourced from PubChem (CID 71600976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).