4-[[(7S)-3-(furan-2-ylmethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]butanenitrile

C20H21N3O2S2 — CID 7804222

About 4-[[(7S)-3-(furan-2-ylmethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]butanenitrile

4-[[(7S)-3-(furan-2-ylmethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]butanenitrile (PubChem CID 7804222) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 4-[[(7S)-3-(furan-2-ylmethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]butanenitrile.

Molecular Properties

• Compound Name: 4-[[(7S)-3-(furan-2-ylmethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]butanenitrile
• PubChem CID: 7804222
• Molecular Formula: C20H21N3O2S2
• Molecular Weight: 399.54 g/mol
• Exact Mass: 399.11
• IUPAC Name: 4-[[(7S)-3-(furan-2-ylmethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]butanenitrile
• SMILES: C[C@H]1CCc2c(sc3nc(SCCCC#N)n(Cc4ccco4)c(=O)c23)C1
• InChI: InChI=1S/C20H21N3O2S2/c1-13-6-7-15-16(11-13)27-18-17(15)19(24)23(12-14-5-4-9-25-14)20(22-18)26-10-3-2-8-21/h4-5,9,13H,2-3,6-7,10-12H2,1H3/t13-/m0/s1
• InChIKey: QCCUNMZJTRONHV-ZDUSSCGKSA-N
• XLogP: 4.62
• TPSA: 71.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.54
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[(7S)-3-(furan-2-ylmethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]butanenitrile (CID 7804222) is 4-[[(7S)-3-(furan-2-ylmethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]butanenitrile.

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

The canonical SMILES for 4-[[(7S)-3-(furan-2-ylmethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]butanenitrile is C[C@H]1CCc2c(sc3nc(SCCCC#N)n(Cc4ccco4)c(=O)c23)C1.

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

The InChIKey is QCCUNMZJTRONHV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c1-13-6-7-15-16(11-13)27-18-17(15)19(24)23(12-14-5-4-9-25-14)20(22-18)26-10-3-2-8-21/h4-5,9,13H,2-3,6-7,10-12H2,1H3/t13-/m0/s1.

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

4-[[(7S)-3-(furan-2-ylmethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]butanenitrile has a molecular weight of 399.54 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(7S)-3-(furan-2-ylmethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]butanenitrile is sourced from PubChem (CID 7804222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).