2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile

C16H17N3OS2 — CID 5137852

About 2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile

2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile (PubChem CID 5137852) has the molecular formula C16H17N3OS2 and a molecular weight of 331.47 g/mol. Its IUPAC name is 2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile
• PubChem CID: 5137852
• Molecular Formula: C16H17N3OS2
• Molecular Weight: 331.47 g/mol
• Exact Mass: 331.08
• IUPAC Name: 2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile
• SMILES: C=CCn1c(SCC#N)nc2sc3c(c2c1=O)CCC(C)C3
• InChI: InChI=1S/C16H17N3OS2/c1-3-7-19-15(20)13-11-5-4-10(2)9-12(11)22-14(13)18-16(19)21-8-6-17/h3,10H,1,4-5,7-9H2,2H3
• InChIKey: AERHVNYXJJPZJW-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 58.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.47
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile (CID 5137852) is 2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile.

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

The canonical SMILES for 2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile is C=CCn1c(SCC#N)nc2sc3c(c2c1=O)CCC(C)C3.

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

The InChIKey is AERHVNYXJJPZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS2/c1-3-7-19-15(20)13-11-5-4-10(2)9-12(11)22-14(13)18-16(19)21-8-6-17/h3,10H,1,4-5,7-9H2,2H3.

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

2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile has a molecular weight of 331.47 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile is sourced from PubChem (CID 5137852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).