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

C25H29N3O2S2 — CID 35654361

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

N-(2-methyl-6-propan-2-ylphenyl)-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 35654361) has the molecular formula C25H29N3O2S2 and a molecular weight of 467.66 g/mol. Its IUPAC name is N-(2-methyl-6-propan-2-ylphenyl)-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-methyl-6-propan-2-ylphenyl)-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
• PubChem CID: 35654361
• Molecular Formula: C25H29N3O2S2
• Molecular Weight: 467.66 g/mol
• Exact Mass: 467.17
• IUPAC Name: N-(2-methyl-6-propan-2-ylphenyl)-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2c(C)cccc2C(C)C)nc2sc3c(c2c1=O)CCCC3
• InChI: InChI=1S/C25H29N3O2S2/c1-5-13-28-24(30)21-18-10-6-7-12-19(18)32-23(21)27-25(28)31-14-20(29)26-22-16(4)9-8-11-17(22)15(2)3/h5,8-9,11,15H,1,6-7,10,12-14H2,2-4H3,(H,26,29)
• InChIKey: MMSAULOYEMHLLF-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.66
LogP ≤ 5	5.69
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 N-(2-methyl-6-propan-2-ylphenyl)-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

The IUPAC name of N-(2-methyl-6-propan-2-ylphenyl)-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 35654361) is N-(2-methyl-6-propan-2-ylphenyl)-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-(2-methyl-6-propan-2-ylphenyl)-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2c(C)cccc2C(C)C)nc2sc3c(c2c1=O)CCCC3.

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

The InChIKey is MMSAULOYEMHLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S2/c1-5-13-28-24(30)21-18-10-6-7-12-19(18)32-23(21)27-25(28)31-14-20(29)26-22-16(4)9-8-11-17(22)15(2)3/h5,8-9,11,15H,1,6-7,10,12-14H2,2-4H3,(H,26,29).

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

N-(2-methyl-6-propan-2-ylphenyl)-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 467.66 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methyl-6-propan-2-ylphenyl)-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 35654361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).