5-amino-1-[(6R)-6-methyl-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]pyrazole-4-carbonitrile

C18H20N6S2 — CID 7366808

About 5-amino-1-[(6R)-6-methyl-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]pyrazole-4-carbonitrile

5-amino-1-[(6R)-6-methyl-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]pyrazole-4-carbonitrile (PubChem CID 7366808) has the molecular formula C18H20N6S2 and a molecular weight of 384.53 g/mol. Its IUPAC name is 5-amino-1-[(6R)-6-methyl-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-amino-1-[(6R)-6-methyl-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]pyrazole-4-carbonitrile
• PubChem CID: 7366808
• Molecular Formula: C18H20N6S2
• Molecular Weight: 384.53 g/mol
• Exact Mass: 384.12
• IUPAC Name: 5-amino-1-[(6R)-6-methyl-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]pyrazole-4-carbonitrile
• SMILES: CCCSc1nc(-n2ncc(C#N)c2N)c2c3c(sc2n1)CC[C@@H](C)C3
• InChI: InChI=1S/C18H20N6S2/c1-3-6-25-18-22-16(24-15(20)11(8-19)9-21-24)14-12-7-10(2)4-5-13(12)26-17(14)23-18/h9-10H,3-7,20H2,1-2H3/t10-/m1/s1
• InChIKey: BPAPOPKXPYEWIU-SNVBAGLBSA-N
• XLogP: 3.96
• TPSA: 93.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.53
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(6R)-6-methyl-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]pyrazole-4-carbonitrile?

The IUPAC name of 5-amino-1-[(6R)-6-methyl-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]pyrazole-4-carbonitrile (CID 7366808) is 5-amino-1-[(6R)-6-methyl-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]pyrazole-4-carbonitrile.

What is the SMILES notation for 5-amino-1-[(6R)-6-methyl-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]pyrazole-4-carbonitrile?

The canonical SMILES for 5-amino-1-[(6R)-6-methyl-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]pyrazole-4-carbonitrile is CCCSc1nc(-n2ncc(C#N)c2N)c2c3c(sc2n1)CC[C@@H](C)C3.

What is the InChIKey of 5-amino-1-[(6R)-6-methyl-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]pyrazole-4-carbonitrile?

The InChIKey is BPAPOPKXPYEWIU-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H20N6S2/c1-3-6-25-18-22-16(24-15(20)11(8-19)9-21-24)14-12-7-10(2)4-5-13(12)26-17(14)23-18/h9-10H,3-7,20H2,1-2H3/t10-/m1/s1.

What are the key properties of 5-amino-1-[(6R)-6-methyl-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]pyrazole-4-carbonitrile?

5-amino-1-[(6R)-6-methyl-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]pyrazole-4-carbonitrile has a molecular weight of 384.53 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-[(6R)-6-methyl-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]pyrazole-4-carbonitrile is sourced from PubChem (CID 7366808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).