7-[[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;acetic acid

C20H31N5O7S2 — CID 154922358

About 7-[[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;acetic acid

7-[[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;acetic acid (PubChem CID 154922358) has the molecular formula C20H31N5O7S2 and a molecular weight of 517.63 g/mol. Its IUPAC name is 7-[[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;acetic acid.

Molecular Properties

• Compound Name: 7-[[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;acetic acid
• PubChem CID: 154922358
• Molecular Formula: C20H31N5O7S2
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.17
• IUPAC Name: 7-[[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;acetic acid
• SMILES: CC(=O)O.CC(=O)O.CCc1nn2c(=O)cc(CN3C[C@H]4[C@H](N(C)C)CS(=O)(=O)[C@H]4C3)nc2s1
• InChI: InChI=1S/C16H23N5O3S2.2C2H4O2/c1-4-14-18-21-15(22)5-10(17-16(21)25-14)6-20-7-11-12(19(2)3)9-26(23,24)13(11)8-20;2*1-2(3)4/h5,11-13H,4,6-9H2,1-3H3;2*1H3,(H,3,4)/t11-,12+,13-;;/m0../s1
• InChIKey: WTZCJPQRVLDIMT-IQRIVPSGSA-N
• XLogP: 0.05
• TPSA: 162.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 7-[[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;acetic acid?

The IUPAC name of 7-[[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;acetic acid (CID 154922358) is 7-[[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;acetic acid.

What is the SMILES notation for 7-[[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;acetic acid?

The canonical SMILES for 7-[[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;acetic acid is CC(=O)O.CC(=O)O.CCc1nn2c(=O)cc(CN3C[C@H]4[C@H](N(C)C)CS(=O)(=O)[C@H]4C3)nc2s1.

What is the InChIKey of 7-[[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;acetic acid?

The InChIKey is WTZCJPQRVLDIMT-IQRIVPSGSA-N. The full InChI is InChI=1S/C16H23N5O3S2.2C2H4O2/c1-4-14-18-21-15(22)5-10(17-16(21)25-14)6-20-7-11-12(19(2)3)9-26(23,24)13(11)8-20;2*1-2(3)4/h5,11-13H,4,6-9H2,1-3H3;2*1H3,(H,3,4)/t11-,12+,13-;;/m0../s1.

What are the key properties of 7-[[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;acetic acid?

7-[[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;acetic acid has a molecular weight of 517.63 g/mol, XLogP of 0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;acetic acid is sourced from PubChem (CID 154922358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).