(E)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enenitrile

C27H23N3O2S — CID 25425325

About (E)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enenitrile

(E)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enenitrile (PubChem CID 25425325) has the molecular formula C27H23N3O2S and a molecular weight of 453.57 g/mol. Its IUPAC name is (E)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enenitrile
• PubChem CID: 25425325
• Molecular Formula: C27H23N3O2S
• Molecular Weight: 453.57 g/mol
• Exact Mass: 453.15
• IUPAC Name: (E)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enenitrile
• SMILES: C[C@@H]1CCc2c(sc3nc(/C(C#N)=C/c4ccc(OCc5ccccc5)cc4)[nH]c(=O)c23)C1
• InChI: InChI=1S/C27H23N3O2S/c1-17-7-12-22-23(13-17)33-27-24(22)26(31)29-25(30-27)20(15-28)14-18-8-10-21(11-9-18)32-16-19-5-3-2-4-6-19/h2-6,8-11,14,17H,7,12-13,16H2,1H3,(H,29,30,31)/b20-14+/t17-/m1/s1
• InChIKey: QKIMKIKPQQVEQP-HDAKKWKLSA-N
• XLogP: 5.75
• TPSA: 78.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.57
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enenitrile?

The IUPAC name of (E)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enenitrile (CID 25425325) is (E)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enenitrile.

What is the SMILES notation for (E)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enenitrile?

The canonical SMILES for (E)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enenitrile is C[C@@H]1CCc2c(sc3nc(/C(C#N)=C/c4ccc(OCc5ccccc5)cc4)[nH]c(=O)c23)C1.

What is the InChIKey of (E)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enenitrile?

The InChIKey is QKIMKIKPQQVEQP-HDAKKWKLSA-N. The full InChI is InChI=1S/C27H23N3O2S/c1-17-7-12-22-23(13-17)33-27-24(22)26(31)29-25(30-27)20(15-28)14-18-8-10-21(11-9-18)32-16-19-5-3-2-4-6-19/h2-6,8-11,14,17H,7,12-13,16H2,1H3,(H,29,30,31)/b20-14+/t17-/m1/s1.

What are the key properties of (E)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enenitrile?

(E)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enenitrile has a molecular weight of 453.57 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 25425325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).