N-(1,3-benzodioxol-5-yl)-2-[[(6S)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

C22H18FN3O4S2 — CID 40625844

About N-(1,3-benzodioxol-5-yl)-2-[[(6S)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[[(6S)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 40625844) has the molecular formula C22H18FN3O4S2 and a molecular weight of 471.54 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[(6S)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[[(6S)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
• PubChem CID: 40625844
• Molecular Formula: C22H18FN3O4S2
• Molecular Weight: 471.54 g/mol
• Exact Mass: 471.07
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[[(6S)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
• SMILES: C[C@H]1Cc2nc(SCC(=O)Nc3ccc4c(c3)OCO4)n(-c3ccc(F)cc3)c(=O)c2S1
• InChI: InChI=1S/C22H18FN3O4S2/c1-12-8-16-20(32-12)21(28)26(15-5-2-13(23)3-6-15)22(25-16)31-10-19(27)24-14-4-7-17-18(9-14)30-11-29-17/h2-7,9,12H,8,10-11H2,1H3,(H,24,27)/t12-/m0/s1
• InChIKey: DXMHLIJLAATIBA-LBPRGKRZSA-N
• XLogP: 3.87
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.54
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[(6S)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[(6S)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 40625844) is N-(1,3-benzodioxol-5-yl)-2-[[(6S)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[(6S)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[(6S)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is C[C@H]1Cc2nc(SCC(=O)Nc3ccc4c(c3)OCO4)n(-c3ccc(F)cc3)c(=O)c2S1.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[(6S)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?

The InChIKey is DXMHLIJLAATIBA-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H18FN3O4S2/c1-12-8-16-20(32-12)21(28)26(15-5-2-13(23)3-6-15)22(25-16)31-10-19(27)24-14-4-7-17-18(9-14)30-11-29-17/h2-7,9,12H,8,10-11H2,1H3,(H,24,27)/t12-/m0/s1.

What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[(6S)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?

N-(1,3-benzodioxol-5-yl)-2-[[(6S)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 471.54 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-[[(6S)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 40625844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).