5-[5-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]furan-2-yl]pentanoic acid

C30H40O3S — CID 67939917

IUPAC5-[5-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]furan-2-yl]pentanoic acid
SMILESCCCCCCc1cc2c(cc1C#Cc1ccc(CCCCC(=O)O)o1)C(C)(C)CC(C)(C)S2
InChIInChI=1S/C30H40O3S/c1-6-7-8-9-12-22-20-27-26(29(2,3)21-30(4,5)34-27)19-23(22)15-16-25-18-17-24(33-25)13-10-11-14-28(31)32/h17-20H,6-14,21H2,1-5H3,(H,31,32)
InChIKeyNSJCKAIQDBGCOU-UHFFFAOYSA-N
MW480.71 g/mol
LogP8.15
Rot. Bonds10

About 5-[5-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]furan-2-yl]pentanoic acid

5-[5-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]furan-2-yl]pentanoic acid (PubChem CID 67939917) has the molecular formula C30H40O3S and a molecular weight of 480.71 g/mol. Its IUPAC name is 5-[5-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]furan-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[5-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]furan-2-yl]pentanoic acid
PubChem CID67939917
Molecular FormulaC30H40O3S
Molecular Weight480.71 g/mol
Exact Mass480.27
IUPAC Name5-[5-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]furan-2-yl]pentanoic acid
SMILESCCCCCCc1cc2c(cc1C#Cc1ccc(CCCCC(=O)O)o1)C(C)(C)CC(C)(C)S2
InChIInChI=1S/C30H40O3S/c1-6-7-8-9-12-22-20-27-26(29(2,3)21-30(4,5)34-27)19-23(22)15-16-25-18-17-24(33-25)13-10-11-14-28(31)32/h17-20H,6-14,21H2,1-5H3,(H,31,32)
InChIKeyNSJCKAIQDBGCOU-UHFFFAOYSA-N
XLogP8.15
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.71
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[5-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]furan-2-yl]pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[6-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid
CID 22903931
2-[6-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]-3-pyridinyl]acetic acid
CID 67714767
2-[5-[2-(7-ethyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid
CID 22903846
ethyl 6-[2-(2,2,4,4-tetramethyl-7-propyl-3H-thiochromen-6-yl)ethynyl]pyridine-3-carboxylate
CID 22903863
2-(5-hexylfuran-2-yl)acetic acid
CID 10954815
[5-(hydroxymethyl)furan-2-yl]methanol;bis(octanoic acid)
CID 118471769
ethyl 5-[5-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]furan-2-yl]pentanoate
CID 22903963
ethyl 5-[6-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-pyridinyl]pentanoate
CID 67903806
10-(2,5-dihydroxy-4-tetradecylphenyl)decanoic acid
CID 23471248
ethyl 2-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]furan-2-yl]acetate
CID 57230445
2-[5-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]acetate
CID 22903919
methanol;tris(octanoic acid);titanium
CID 160869796

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]furan-2-yl]pentanoic acid?
The IUPAC name of 5-[5-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]furan-2-yl]pentanoic acid (CID 67939917) is 5-[5-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]furan-2-yl]pentanoic acid.
What is the SMILES notation for 5-[5-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]furan-2-yl]pentanoic acid?
The canonical SMILES for 5-[5-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]furan-2-yl]pentanoic acid is CCCCCCc1cc2c(cc1C#Cc1ccc(CCCCC(=O)O)o1)C(C)(C)CC(C)(C)S2.
What is the InChIKey of 5-[5-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]furan-2-yl]pentanoic acid?
The InChIKey is NSJCKAIQDBGCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O3S/c1-6-7-8-9-12-22-20-27-26(29(2,3)21-30(4,5)34-27)19-23(22)15-16-25-18-17-24(33-25)13-10-11-14-28(31)32/h17-20H,6-14,21H2,1-5H3,(H,31,32).
What are the key properties of 5-[5-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]furan-2-yl]pentanoic acid?
5-[5-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]furan-2-yl]pentanoic acid has a molecular weight of 480.71 g/mol, XLogP of 8.15, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]furan-2-yl]pentanoic acid is sourced from PubChem (CID 67939917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).