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

C22H24O2S2 — CID 18322131

IUPAC2-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl]acetic acid
SMILESCCC1(CC)CCSc2cc(C)c(C#Cc3ccc(CC(=O)O)s3)cc21
InChIInChI=1S/C22H24O2S2/c1-4-22(5-2)10-11-25-20-12-15(3)16(13-19(20)22)6-7-17-8-9-18(26-17)14-21(23)24/h8-9,12-13H,4-5,10-11,14H2,1-3H3,(H,23,24)
InChIKeyLMHULCUYSIANSE-UHFFFAOYSA-N
MW384.57 g/mol
LogP5.64
Rot. Bonds4

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

2-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl]acetic acid (PubChem CID 18322131) has the molecular formula C22H24O2S2 and a molecular weight of 384.57 g/mol. Its IUPAC name is 2-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl]acetic acid
PubChem CID18322131
Molecular FormulaC22H24O2S2
Molecular Weight384.57 g/mol
Exact Mass384.12
IUPAC Name2-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl]acetic acid
SMILESCCC1(CC)CCSc2cc(C)c(C#Cc3ccc(CC(=O)O)s3)cc21
InChIInChI=1S/C22H24O2S2/c1-4-22(5-2)10-11-25-20-12-15(3)16(13-19(20)22)6-7-17-8-9-18(26-17)14-21(23)24/h8-9,12-13H,4-5,10-11,14H2,1-3H3,(H,23,24)
InChIKeyLMHULCUYSIANSE-UHFFFAOYSA-N
XLogP5.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.57
LogP ≤ 55.64
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-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl]acetic acid (CID 18322131) is 2-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl]acetic acid is CCC1(CC)CCSc2cc(C)c(C#Cc3ccc(CC(=O)O)s3)cc21.
What is the InChIKey of 2-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl]acetic acid?
The InChIKey is LMHULCUYSIANSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O2S2/c1-4-22(5-2)10-11-25-20-12-15(3)16(13-19(20)22)6-7-17-8-9-18(26-17)14-21(23)24/h8-9,12-13H,4-5,10-11,14H2,1-3H3,(H,23,24).
What are the key properties of 2-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl]acetic acid?
2-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl]acetic acid has a molecular weight of 384.57 g/mol, XLogP of 5.64, 4 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-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 18322131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).