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

C22H21N3O3S2 — CID 4535213

IUPAC2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCOc1ccccc1-n1c(SCC(=O)Nc2cccc(C)c2)nc2c(c1=O)SCC2
InChIInChI=1S/C22H21N3O3S2/c1-14-6-5-7-15(12-14)23-19(26)13-30-22-24-16-10-11-29-20(16)21(27)25(22)17-8-3-4-9-18(17)28-2/h3-9,12H,10-11,13H2,1-2H3,(H,23,26)
InChIKeyIBCHTOCLHNTRSQ-UHFFFAOYSA-N
MW439.56 g/mol
LogP3.93
Rot. Bonds6

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

2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 4535213) has the molecular formula C22H21N3O3S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
PubChem CID4535213
Molecular FormulaC22H21N3O3S2
Molecular Weight439.56 g/mol
Exact Mass439.10
IUPAC Name2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCOc1ccccc1-n1c(SCC(=O)Nc2cccc(C)c2)nc2c(c1=O)SCC2
InChIInChI=1S/C22H21N3O3S2/c1-14-6-5-7-15(12-14)23-19(26)13-30-22-24-16-10-11-29-20(16)21(27)25(22)17-8-3-4-9-18(17)28-2/h3-9,12H,10-11,13H2,1-2H3,(H,23,26)
InChIKeyIBCHTOCLHNTRSQ-UHFFFAOYSA-N
XLogP3.93
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide (CID 4535213) is 2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide is COc1ccccc1-n1c(SCC(=O)Nc2cccc(C)c2)nc2c(c1=O)SCC2.
What is the InChIKey of 2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The InChIKey is IBCHTOCLHNTRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S2/c1-14-6-5-7-15(12-14)23-19(26)13-30-22-24-16-10-11-29-20(16)21(27)25(22)17-8-3-4-9-18(17)28-2/h3-9,12H,10-11,13H2,1-2H3,(H,23,26).
What are the key properties of 2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 439.56 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 4535213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).