2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C22H18ClN3O4S2 — CID 2058813

IUPAC2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H18ClN3O4S2/c23-13-1-4-15(5-2-13)26-21(28)20-16(7-10-31-20)25-22(26)32-12-19(27)24-14-3-6-17-18(11-14)30-9-8-29-17/h1-6,11H,7-10,12H2,(H,24,27)
InChIKeyKTRQRVSUCRCSIM-UHFFFAOYSA-N
MW487.99 g/mol
LogP4.04
Rot. Bonds5

About 2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 2058813) has the molecular formula C22H18ClN3O4S2 and a molecular weight of 487.99 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID2058813
Molecular FormulaC22H18ClN3O4S2
Molecular Weight487.99 g/mol
Exact Mass487.04
IUPAC Name2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H18ClN3O4S2/c23-13-1-4-15(5-2-13)26-21(28)20-16(7-10-31-20)25-22(26)32-12-19(27)24-14-3-6-17-18(11-14)30-9-8-29-17/h1-6,11H,7-10,12H2,(H,24,27)
InChIKeyKTRQRVSUCRCSIM-UHFFFAOYSA-N
XLogP4.04
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.99
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 2058813) is 2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is O=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is KTRQRVSUCRCSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O4S2/c23-13-1-4-15(5-2-13)26-21(28)20-16(7-10-31-20)25-22(26)32-12-19(27)24-14-3-6-17-18(11-14)30-9-8-29-17/h1-6,11H,7-10,12H2,(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-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 487.99 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 2058813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).