ethyl 5-[6-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-pyridinyl]pentanoate

C31H41NO2S — CID 67903806

About ethyl 5-[6-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-pyridinyl]pentanoate

ethyl 5-[6-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-pyridinyl]pentanoate (PubChem CID 67903806) has the molecular formula C31H41NO2S and a molecular weight of 491.74 g/mol. Its IUPAC name is ethyl 5-[6-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-pyridinyl]pentanoate.

Molecular Properties

• Compound Name: ethyl 5-[6-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-pyridinyl]pentanoate
• PubChem CID: 67903806
• Molecular Formula: C31H41NO2S
• Molecular Weight: 491.74 g/mol
• Exact Mass: 491.29
• IUPAC Name: ethyl 5-[6-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-pyridinyl]pentanoate
• SMILES: CCCCCCc1cc2c(cc1C#Cc1ccc(CCCCC(=O)OCC)cn1)C(C)(C)CCS2
• InChI: InChI=1S/C31H41NO2S/c1-5-7-8-9-13-25-22-29-28(31(3,4)19-20-35-29)21-26(25)16-18-27-17-15-24(23-32-27)12-10-11-14-30(33)34-6-2/h15,17,21-23H,5-14,19-20H2,1-4H3
• InChIKey: CTFXNYDIHXILNR-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 39.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.74
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[6-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-pyridinyl]pentanoate?

The IUPAC name of ethyl 5-[6-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-pyridinyl]pentanoate (CID 67903806) is ethyl 5-[6-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-pyridinyl]pentanoate.

What is the SMILES notation for ethyl 5-[6-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-pyridinyl]pentanoate?

The canonical SMILES for ethyl 5-[6-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-pyridinyl]pentanoate is CCCCCCc1cc2c(cc1C#Cc1ccc(CCCCC(=O)OCC)cn1)C(C)(C)CCS2.

What is the InChIKey of ethyl 5-[6-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-pyridinyl]pentanoate?

The InChIKey is CTFXNYDIHXILNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NO2S/c1-5-7-8-9-13-25-22-29-28(31(3,4)19-20-35-29)21-26(25)16-18-27-17-15-24(23-32-27)12-10-11-14-30(33)34-6-2/h15,17,21-23H,5-14,19-20H2,1-4H3.

What are the key properties of ethyl 5-[6-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-pyridinyl]pentanoate?

ethyl 5-[6-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-pyridinyl]pentanoate has a molecular weight of 491.74 g/mol, XLogP of 7.65, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[6-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-pyridinyl]pentanoate is sourced from PubChem (CID 67903806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).