3-cyclohexyl-2-[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C26H30N4O2S3 — CID 2562813

About 3-cyclohexyl-2-[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-cyclohexyl-2-[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 2562813) has the molecular formula C26H30N4O2S3 and a molecular weight of 526.75 g/mol. Its IUPAC name is 3-cyclohexyl-2-[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-cyclohexyl-2-[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 2562813
• Molecular Formula: C26H30N4O2S3
• Molecular Weight: 526.75 g/mol
• Exact Mass: 526.15
• IUPAC Name: 3-cyclohexyl-2-[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: Cc1sc2nc([C@@H](C)Sc3nc4sc5c(c4c(=O)n3C3CCCCC3)CCCC5)[nH]c(=O)c2c1C
• InChI: InChI=1S/C26H30N4O2S3/c1-13-14(2)33-23-19(13)22(31)27-21(28-23)15(3)34-26-29-24-20(17-11-7-8-12-18(17)35-24)25(32)30(26)16-9-5-4-6-10-16/h15-16H,4-12H2,1-3H3,(H,27,28,31)/t15-/m1/s1
• InChIKey: PNDHTCKMFYOLOX-OAHLLOKOSA-N
• XLogP: 6.61
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.75
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 3-cyclohexyl-2-[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 2562813) is 3-cyclohexyl-2-[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 3-cyclohexyl-2-[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 3-cyclohexyl-2-[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1sc2nc([C@@H](C)Sc3nc4sc5c(c4c(=O)n3C3CCCCC3)CCCC5)[nH]c(=O)c2c1C.

What is the InChIKey of 3-cyclohexyl-2-[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is PNDHTCKMFYOLOX-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H30N4O2S3/c1-13-14(2)33-23-19(13)22(31)27-21(28-23)15(3)34-26-29-24-20(17-11-7-8-12-18(17)35-24)25(32)30(26)16-9-5-4-6-10-16/h15-16H,4-12H2,1-3H3,(H,27,28,31)/t15-/m1/s1.

What are the key properties of 3-cyclohexyl-2-[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

3-cyclohexyl-2-[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 526.75 g/mol, XLogP of 6.61, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-2-[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2562813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).