2-[3-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]thiophen-2-yl]acetic acid

C22H24O3S — CID 18322029

IUPAC2-[3-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]thiophen-2-yl]acetic acid
SMILESCCC1(CC)CCOc2cc(C)c(C#Cc3ccsc3CC(=O)O)cc21
InChIInChI=1S/C22H24O3S/c1-4-22(5-2)9-10-25-19-12-15(3)17(13-18(19)22)7-6-16-8-11-26-20(16)14-21(23)24/h8,11-13H,4-5,9-10,14H2,1-3H3,(H,23,24)
InChIKeyQHBZFNZUTREAKG-UHFFFAOYSA-N
MW368.50 g/mol
LogP4.92
Rot. Bonds4

About 2-[3-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]thiophen-2-yl]acetic acid

2-[3-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]thiophen-2-yl]acetic acid (PubChem CID 18322029) has the molecular formula C22H24O3S and a molecular weight of 368.50 g/mol. Its IUPAC name is 2-[3-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]thiophen-2-yl]acetic acid
PubChem CID18322029
Molecular FormulaC22H24O3S
Molecular Weight368.50 g/mol
Exact Mass368.14
IUPAC Name2-[3-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]thiophen-2-yl]acetic acid
SMILESCCC1(CC)CCOc2cc(C)c(C#Cc3ccsc3CC(=O)O)cc21
InChIInChI=1S/C22H24O3S/c1-4-22(5-2)9-10-25-19-12-15(3)17(13-18(19)22)7-6-16-8-11-26-20(16)14-21(23)24/h8,11-13H,4-5,9-10,14H2,1-3H3,(H,23,24)
InChIKeyQHBZFNZUTREAKG-UHFFFAOYSA-N
XLogP4.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.92
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-[3-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[3-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]thiophen-2-yl]acetic acid (CID 18322029) is 2-[3-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[3-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]thiophen-2-yl]acetic acid is CCC1(CC)CCOc2cc(C)c(C#Cc3ccsc3CC(=O)O)cc21.
What is the InChIKey of 2-[3-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]thiophen-2-yl]acetic acid?
The InChIKey is QHBZFNZUTREAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O3S/c1-4-22(5-2)9-10-25-19-12-15(3)17(13-18(19)22)7-6-16-8-11-26-20(16)14-21(23)24/h8,11-13H,4-5,9-10,14H2,1-3H3,(H,23,24).
What are the key properties of 2-[3-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]thiophen-2-yl]acetic acid?
2-[3-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]thiophen-2-yl]acetic acid has a molecular weight of 368.50 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 18322029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).