[5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl] acetate

C21H22O2S2 — CID 70197109

IUPAC[5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl] acetate
SMILESCCC1(CC)CCSc2ccc(C#Cc3ccc(OC(C)=O)s3)cc21
InChIInChI=1S/C21H22O2S2/c1-4-21(5-2)12-13-24-19-10-7-16(14-18(19)21)6-8-17-9-11-20(25-17)23-15(3)22/h7,9-11,14H,4-5,12-13H2,1-3H3
InChIKeyBPZLJRHCKRFDOW-UHFFFAOYSA-N
MW370.54 g/mol
LogP5.63
Rot. Bonds3

About [5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl] acetate

[5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl] acetate (PubChem CID 70197109) has the molecular formula C21H22O2S2 and a molecular weight of 370.54 g/mol. Its IUPAC name is [5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl] acetate.

Molecular Properties

Compound Name[5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl] acetate
PubChem CID70197109
Molecular FormulaC21H22O2S2
Molecular Weight370.54 g/mol
Exact Mass370.11
IUPAC Name[5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl] acetate
SMILESCCC1(CC)CCSc2ccc(C#Cc3ccc(OC(C)=O)s3)cc21
InChIInChI=1S/C21H22O2S2/c1-4-21(5-2)12-13-24-19-10-7-16(14-18(19)21)6-8-17-9-11-20(25-17)23-15(3)22/h7,9-11,14H,4-5,12-13H2,1-3H3
InChIKeyBPZLJRHCKRFDOW-UHFFFAOYSA-N
XLogP5.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.54
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl] acetate?
The IUPAC name of [5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl] acetate (CID 70197109) is [5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl] acetate.
What is the SMILES notation for [5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl] acetate?
The canonical SMILES for [5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl] acetate is CCC1(CC)CCSc2ccc(C#Cc3ccc(OC(C)=O)s3)cc21.
What is the InChIKey of [5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl] acetate?
The InChIKey is BPZLJRHCKRFDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O2S2/c1-4-21(5-2)12-13-24-19-10-7-16(14-18(19)21)6-8-17-9-11-20(25-17)23-15(3)22/h7,9-11,14H,4-5,12-13H2,1-3H3.
What are the key properties of [5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl] acetate?
[5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl] acetate has a molecular weight of 370.54 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl] acetate is sourced from PubChem (CID 70197109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).