4-[2-[(3-amino-8-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]benzonitrile

C20H18N4O2S2 — CID 164800125

About 4-[2-[(3-amino-8-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]benzonitrile

4-[2-[(3-amino-8-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]benzonitrile (PubChem CID 164800125) has the molecular formula C20H18N4O2S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 4-[2-[(3-amino-8-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[(3-amino-8-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]benzonitrile
• PubChem CID: 164800125
• Molecular Formula: C20H18N4O2S2
• Molecular Weight: 410.52 g/mol
• Exact Mass: 410.09
• IUPAC Name: 4-[2-[(3-amino-8-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]benzonitrile
• SMILES: CC1CCCc2c1sc1nc(SCC(=O)c3ccc(C#N)cc3)n(N)c(=O)c21
• InChI: InChI=1S/C20H18N4O2S2/c1-11-3-2-4-14-16-18(28-17(11)14)23-20(24(22)19(16)26)27-10-15(25)13-7-5-12(9-21)6-8-13/h5-8,11H,2-4,10,22H2,1H3
• InChIKey: NXIJQHRZEDUPFG-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 101.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.52
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[2-[(3-amino-8-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]benzonitrile (CID 164800125) is 4-[2-[(3-amino-8-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]benzonitrile.

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

The canonical SMILES for 4-[2-[(3-amino-8-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]benzonitrile is CC1CCCc2c1sc1nc(SCC(=O)c3ccc(C#N)cc3)n(N)c(=O)c21.

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

The InChIKey is NXIJQHRZEDUPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S2/c1-11-3-2-4-14-16-18(28-17(11)14)23-20(24(22)19(16)26)27-10-15(25)13-7-5-12(9-21)6-8-13/h5-8,11H,2-4,10,22H2,1H3.

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

4-[2-[(3-amino-8-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]benzonitrile has a molecular weight of 410.52 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3-amino-8-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]benzonitrile is sourced from PubChem (CID 164800125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).