4,5,6-trimethyl-2-[(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]sulfanylpyridine-3-carbonitrile

C22H24N4OS2 — CID 30825393

About 4,5,6-trimethyl-2-[(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]sulfanylpyridine-3-carbonitrile

4,5,6-trimethyl-2-[(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]sulfanylpyridine-3-carbonitrile (PubChem CID 30825393) has the molecular formula C22H24N4OS2 and a molecular weight of 424.60 g/mol. Its IUPAC name is 4,5,6-trimethyl-2-[(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]sulfanylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4,5,6-trimethyl-2-[(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]sulfanylpyridine-3-carbonitrile
• PubChem CID: 30825393
• Molecular Formula: C22H24N4OS2
• Molecular Weight: 424.60 g/mol
• Exact Mass: 424.14
• IUPAC Name: 4,5,6-trimethyl-2-[(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]sulfanylpyridine-3-carbonitrile
• SMILES: Cc1nc(S[C@H](C)c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)c(C#N)c(C)c1C
• InChI: InChI=1S/C22H24N4OS2/c1-10-6-7-15-17(8-10)29-22-18(15)20(27)25-19(26-22)14(5)28-21-16(9-23)12(3)11(2)13(4)24-21/h10,14H,6-8H2,1-5H3,(H,25,26,27)/t10-,14-/m1/s1
• InChIKey: OAPHPVRDJZRVJD-QMTHXVAHSA-N
• XLogP: 5.15
• TPSA: 82.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.60
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4,5,6-trimethyl-2-[(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]sulfanylpyridine-3-carbonitrile?

The IUPAC name of 4,5,6-trimethyl-2-[(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]sulfanylpyridine-3-carbonitrile (CID 30825393) is 4,5,6-trimethyl-2-[(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]sulfanylpyridine-3-carbonitrile.

What is the SMILES notation for 4,5,6-trimethyl-2-[(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]sulfanylpyridine-3-carbonitrile?

The canonical SMILES for 4,5,6-trimethyl-2-[(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]sulfanylpyridine-3-carbonitrile is Cc1nc(S[C@H](C)c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)c(C#N)c(C)c1C.

What is the InChIKey of 4,5,6-trimethyl-2-[(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]sulfanylpyridine-3-carbonitrile?

The InChIKey is OAPHPVRDJZRVJD-QMTHXVAHSA-N. The full InChI is InChI=1S/C22H24N4OS2/c1-10-6-7-15-17(8-10)29-22-18(15)20(27)25-19(26-22)14(5)28-21-16(9-23)12(3)11(2)13(4)24-21/h10,14H,6-8H2,1-5H3,(H,25,26,27)/t10-,14-/m1/s1.

What are the key properties of 4,5,6-trimethyl-2-[(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]sulfanylpyridine-3-carbonitrile?

4,5,6-trimethyl-2-[(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]sulfanylpyridine-3-carbonitrile has a molecular weight of 424.60 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,6-trimethyl-2-[(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]sulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 30825393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).