N-[4-[2-[[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]phenyl]acetamide

C24H27N3O2S2 — CID 1465351

About N-[4-[2-[[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]phenyl]acetamide

N-[4-[2-[[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]phenyl]acetamide (PubChem CID 1465351) has the molecular formula C24H27N3O2S2 and a molecular weight of 453.63 g/mol. Its IUPAC name is N-[4-[2-[[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[2-[[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]phenyl]acetamide
• PubChem CID: 1465351
• Molecular Formula: C24H27N3O2S2
• Molecular Weight: 453.63 g/mol
• Exact Mass: 453.15
• IUPAC Name: N-[4-[2-[[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(C(=O)CSc2nc(C(C)C)nc3sc4c(c23)CC[C@@H](C)C4)cc1
• InChI: InChI=1S/C24H27N3O2S2/c1-13(2)22-26-23(21-18-10-5-14(3)11-20(18)31-24(21)27-22)30-12-19(29)16-6-8-17(9-7-16)25-15(4)28/h6-9,13-14H,5,10-12H2,1-4H3,(H,25,28)/t14-/m1/s1
• InChIKey: DEWGMVTUNBVLLT-CQSZACIVSA-N
• XLogP: 5.87
• TPSA: 71.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.63
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]phenyl]acetamide?

The IUPAC name of N-[4-[2-[[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]phenyl]acetamide (CID 1465351) is N-[4-[2-[[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[2-[[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]phenyl]acetamide?

The canonical SMILES for N-[4-[2-[[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]phenyl]acetamide is CC(=O)Nc1ccc(C(=O)CSc2nc(C(C)C)nc3sc4c(c23)CC[C@@H](C)C4)cc1.

What is the InChIKey of N-[4-[2-[[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]phenyl]acetamide?

The InChIKey is DEWGMVTUNBVLLT-CQSZACIVSA-N. The full InChI is InChI=1S/C24H27N3O2S2/c1-13(2)22-26-23(21-18-10-5-14(3)11-20(18)31-24(21)27-22)30-12-19(29)16-6-8-17(9-7-16)25-15(4)28/h6-9,13-14H,5,10-12H2,1-4H3,(H,25,28)/t14-/m1/s1.

What are the key properties of N-[4-[2-[[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]phenyl]acetamide?

N-[4-[2-[[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]phenyl]acetamide has a molecular weight of 453.63 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]phenyl]acetamide is sourced from PubChem (CID 1465351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).