2-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl]acetic acid

C23H26O2S2 — CID 18322059

IUPAC2-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl]acetic acid
SMILESCCc1cc2c(cc1C#Cc1ccc(CC(=O)O)s1)C(CC)(CC)CCS2
InChIInChI=1S/C23H26O2S2/c1-4-16-14-21-20(23(5-2,6-3)11-12-26-21)13-17(16)7-8-18-9-10-19(27-18)15-22(24)25/h9-10,13-14H,4-6,11-12,15H2,1-3H3,(H,24,25)
InChIKeyIGPVOCKBKRZAEE-UHFFFAOYSA-N
MW398.59 g/mol
LogP5.89
Rot. Bonds5

About 2-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl]acetic acid

2-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl]acetic acid (PubChem CID 18322059) has the molecular formula C23H26O2S2 and a molecular weight of 398.59 g/mol. Its IUPAC name is 2-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl]acetic acid
PubChem CID18322059
Molecular FormulaC23H26O2S2
Molecular Weight398.59 g/mol
Exact Mass398.14
IUPAC Name2-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl]acetic acid
SMILESCCc1cc2c(cc1C#Cc1ccc(CC(=O)O)s1)C(CC)(CC)CCS2
InChIInChI=1S/C23H26O2S2/c1-4-16-14-21-20(23(5-2,6-3)11-12-26-21)13-17(16)7-8-18-9-10-19(27-18)15-22(24)25/h9-10,13-14H,4-6,11-12,15H2,1-3H3,(H,24,25)
InChIKeyIGPVOCKBKRZAEE-UHFFFAOYSA-N
XLogP5.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl]acetic acid (CID 18322059) is 2-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl]acetic acid is CCc1cc2c(cc1C#Cc1ccc(CC(=O)O)s1)C(CC)(CC)CCS2.
What is the InChIKey of 2-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl]acetic acid?
The InChIKey is IGPVOCKBKRZAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O2S2/c1-4-16-14-21-20(23(5-2,6-3)11-12-26-21)13-17(16)7-8-18-9-10-19(27-18)15-22(24)25/h9-10,13-14H,4-6,11-12,15H2,1-3H3,(H,24,25).
What are the key properties of 2-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl]acetic acid?
2-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl]acetic acid has a molecular weight of 398.59 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 18322059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).