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

C22H20ClN3O3S2 — CID 2155426

IUPAC2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(Cl)cc2)SCC3)cc1
InChIInChI=1S/C22H20ClN3O3S2/c1-2-29-17-9-5-15(6-10-17)24-19(27)13-31-22-25-18-11-12-30-20(18)21(28)26(22)16-7-3-14(23)4-8-16/h3-10H,2,11-13H2,1H3,(H,24,27)
InChIKeyWGSJWJZQHNECTA-UHFFFAOYSA-N
MW474.01 g/mol
LogP4.66
Rot. Bonds7

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

2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 2155426) has the molecular formula C22H20ClN3O3S2 and a molecular weight of 474.01 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
PubChem CID2155426
Molecular FormulaC22H20ClN3O3S2
Molecular Weight474.01 g/mol
Exact Mass473.06
IUPAC Name2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(Cl)cc2)SCC3)cc1
InChIInChI=1S/C22H20ClN3O3S2/c1-2-29-17-9-5-15(6-10-17)24-19(27)13-31-22-25-18-11-12-30-20(18)21(28)26(22)16-7-3-14(23)4-8-16/h3-10H,2,11-13H2,1H3,(H,24,27)
InChIKeyWGSJWJZQHNECTA-UHFFFAOYSA-N
XLogP4.66
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.01
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide (CID 2155426) is 2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(Cl)cc2)SCC3)cc1.
What is the InChIKey of 2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The InChIKey is WGSJWJZQHNECTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S2/c1-2-29-17-9-5-15(6-10-17)24-19(27)13-31-22-25-18-11-12-30-20(18)21(28)26(22)16-7-3-14(23)4-8-16/h3-10H,2,11-13H2,1H3,(H,24,27).
What are the key properties of 2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 474.01 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 2155426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).