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

C25H21N3O2S — CID 4030650

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

3-(2-methoxynaphthalen-1-yl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile (PubChem CID 4030650) has the molecular formula C25H21N3O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is 3-(2-methoxynaphthalen-1-yl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-(2-methoxynaphthalen-1-yl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
• PubChem CID: 4030650
• Molecular Formula: C25H21N3O2S
• Molecular Weight: 427.53 g/mol
• Exact Mass: 427.14
• IUPAC Name: 3-(2-methoxynaphthalen-1-yl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
• SMILES: COc1ccc2ccccc2c1C=C(C#N)c1nc2sc3c(c2c(=O)[nH]1)CCC(C)C3
• InChI: InChI=1S/C25H21N3O2S/c1-14-7-9-18-21(11-14)31-25-22(18)24(29)27-23(28-25)16(13-26)12-19-17-6-4-3-5-15(17)8-10-20(19)30-2/h3-6,8,10,12,14H,7,9,11H2,1-2H3,(H,27,28,29)
• InChIKey: HBPRBPOHUDWWRM-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 78.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.53
LogP ≤ 5	5.34
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 3-(2-methoxynaphthalen-1-yl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile?

The IUPAC name of 3-(2-methoxynaphthalen-1-yl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile (CID 4030650) is 3-(2-methoxynaphthalen-1-yl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile.

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

The canonical SMILES for 3-(2-methoxynaphthalen-1-yl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile is COc1ccc2ccccc2c1C=C(C#N)c1nc2sc3c(c2c(=O)[nH]1)CCC(C)C3.

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

The InChIKey is HBPRBPOHUDWWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2S/c1-14-7-9-18-21(11-14)31-25-22(18)24(29)27-23(28-25)16(13-26)12-19-17-6-4-3-5-15(17)8-10-20(19)30-2/h3-6,8,10,12,14H,7,9,11H2,1-2H3,(H,27,28,29).

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

3-(2-methoxynaphthalen-1-yl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile has a molecular weight of 427.53 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methoxynaphthalen-1-yl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 4030650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).