2-[[(7R)-7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide

C24H27N3O2S2 — CID 982677

About 2-[[(7R)-7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide

2-[[(7R)-7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide (PubChem CID 982677) has the molecular formula C24H27N3O2S2 and a molecular weight of 453.63 g/mol. Its IUPAC name is 2-[[(7R)-7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[[(7R)-7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
• PubChem CID: 982677
• Molecular Formula: C24H27N3O2S2
• Molecular Weight: 453.63 g/mol
• Exact Mass: 453.15
• IUPAC Name: 2-[[(7R)-7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
• SMILES: C=CCn1c(SCC(=O)NCCc2ccccc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3
• InChI: InChI=1S/C24H27N3O2S2/c1-3-13-27-23(29)21-18-10-9-16(2)14-19(18)31-22(21)26-24(27)30-15-20(28)25-12-11-17-7-5-4-6-8-17/h3-8,16H,1,9-15H2,2H3,(H,25,28)/t16-/m1/s1
• InChIKey: VJDMFSYPFUOITN-MRXNPFEDSA-N
• XLogP: 4.22
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.63
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[(7R)-7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide (CID 982677) is 2-[[(7R)-7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide.

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

The canonical SMILES for 2-[[(7R)-7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide is C=CCn1c(SCC(=O)NCCc2ccccc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3.

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

The InChIKey is VJDMFSYPFUOITN-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H27N3O2S2/c1-3-13-27-23(29)21-18-10-9-16(2)14-19(18)31-22(21)26-24(27)30-15-20(28)25-12-11-17-7-5-4-6-8-17/h3-8,16H,1,9-15H2,2H3,(H,25,28)/t16-/m1/s1.

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

2-[[(7R)-7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide has a molecular weight of 453.63 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(7R)-7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 982677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).