3-ethyl-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C26H29N3O2S2 — CID 4016231

About 3-ethyl-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-ethyl-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 4016231) has the molecular formula C26H29N3O2S2 and a molecular weight of 479.67 g/mol. Its IUPAC name is 3-ethyl-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-ethyl-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 4016231
• Molecular Formula: C26H29N3O2S2
• Molecular Weight: 479.67 g/mol
• Exact Mass: 479.17
• IUPAC Name: 3-ethyl-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: CCn1c(SCC(=O)C=C2N(C)c3ccccc3C2(C)C)nc2sc3c(c2c1=O)CCCC3
• InChI: InChI=1S/C26H29N3O2S2/c1-5-29-24(31)22-17-10-6-9-13-20(17)33-23(22)27-25(29)32-15-16(30)14-21-26(2,3)18-11-7-8-12-19(18)28(21)4/h7-8,11-12,14H,5-6,9-10,13,15H2,1-4H3
• InChIKey: YSLUIMVRWWLSHL-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 55.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.67
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 3-ethyl-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 4016231) is 3-ethyl-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 3-ethyl-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 3-ethyl-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCn1c(SCC(=O)C=C2N(C)c3ccccc3C2(C)C)nc2sc3c(c2c1=O)CCCC3.

What is the InChIKey of 3-ethyl-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is YSLUIMVRWWLSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2S2/c1-5-29-24(31)22-17-10-6-9-13-20(17)33-23(22)27-25(29)32-15-16(30)14-21-26(2,3)18-11-7-8-12-19(18)28(21)4/h7-8,11-12,14H,5-6,9-10,13,15H2,1-4H3.

What are the key properties of 3-ethyl-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

3-ethyl-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 479.67 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4016231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).