2-ethanimidoyl-4-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-oxobutanenitrile

C19H22N4O3S2 — CID 7240584

About 2-ethanimidoyl-4-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-oxobutanenitrile

2-ethanimidoyl-4-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-oxobutanenitrile (PubChem CID 7240584) has the molecular formula C19H22N4O3S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-ethanimidoyl-4-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-oxobutanenitrile.

Molecular Properties

• Compound Name: 2-ethanimidoyl-4-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-oxobutanenitrile
• PubChem CID: 7240584
• Molecular Formula: C19H22N4O3S2
• Molecular Weight: 418.54 g/mol
• Exact Mass: 418.11
• IUPAC Name: 2-ethanimidoyl-4-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-oxobutanenitrile
• SMILES: [H]/N=C(\C)C(C#N)C(=O)CSc1nc2sc3c(c2c(=O)n1CCOC)CCCC3
• InChI: InChI=1S/C19H22N4O3S2/c1-11(21)13(9-20)14(24)10-27-19-22-17-16(18(25)23(19)7-8-26-2)12-5-3-4-6-15(12)28-17/h13,21H,3-8,10H2,1-2H3/b21-11+
• InChIKey: DYSKLTNXYMNQHJ-SRZZPIQSSA-N
• XLogP: 2.82
• TPSA: 108.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.54
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethanimidoyl-4-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-oxobutanenitrile?

The IUPAC name of 2-ethanimidoyl-4-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-oxobutanenitrile (CID 7240584) is 2-ethanimidoyl-4-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-oxobutanenitrile.

What is the SMILES notation for 2-ethanimidoyl-4-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-oxobutanenitrile?

The canonical SMILES for 2-ethanimidoyl-4-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-oxobutanenitrile is [H]/N=C(\C)C(C#N)C(=O)CSc1nc2sc3c(c2c(=O)n1CCOC)CCCC3.

What is the InChIKey of 2-ethanimidoyl-4-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-oxobutanenitrile?

The InChIKey is DYSKLTNXYMNQHJ-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H22N4O3S2/c1-11(21)13(9-20)14(24)10-27-19-22-17-16(18(25)23(19)7-8-26-2)12-5-3-4-6-15(12)28-17/h13,21H,3-8,10H2,1-2H3/b21-11+.

What are the key properties of 2-ethanimidoyl-4-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-oxobutanenitrile?

2-ethanimidoyl-4-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-oxobutanenitrile has a molecular weight of 418.54 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethanimidoyl-4-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-oxobutanenitrile is sourced from PubChem (CID 7240584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).