1-thiophen-2-ylpent-1-en-4-yn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

C19H22O2S — CID 54000416

IUPAC1-thiophen-2-ylpent-1-en-4-yn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESC#CC(C=Cc1cccs1)OC(=O)C1C(C=C(C)C)C1(C)C
InChIInChI=1S/C19H22O2S/c1-6-14(9-10-15-8-7-11-22-15)21-18(20)17-16(12-13(2)3)19(17,4)5/h1,7-12,14,16-17H,2-5H3
InChIKeyKLEFHWDXSGLDTH-UHFFFAOYSA-N
MW314.45 g/mol
LogP4.54
Rot. Bonds5

About 1-thiophen-2-ylpent-1-en-4-yn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

1-thiophen-2-ylpent-1-en-4-yn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 54000416) has the molecular formula C19H22O2S and a molecular weight of 314.45 g/mol. Its IUPAC name is 1-thiophen-2-ylpent-1-en-4-yn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name1-thiophen-2-ylpent-1-en-4-yn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID54000416
Molecular FormulaC19H22O2S
Molecular Weight314.45 g/mol
Exact Mass314.13
IUPAC Name1-thiophen-2-ylpent-1-en-4-yn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESC#CC(C=Cc1cccs1)OC(=O)C1C(C=C(C)C)C1(C)C
InChIInChI=1S/C19H22O2S/c1-6-14(9-10-15-8-7-11-22-15)21-18(20)17-16(12-13(2)3)19(17,4)5/h1,7-12,14,16-17H,2-5H3
InChIKeyKLEFHWDXSGLDTH-UHFFFAOYSA-N
XLogP4.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-ylpent-1-en-4-yn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of 1-thiophen-2-ylpent-1-en-4-yn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (CID 54000416) is 1-thiophen-2-ylpent-1-en-4-yn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for 1-thiophen-2-ylpent-1-en-4-yn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for 1-thiophen-2-ylpent-1-en-4-yn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is C#CC(C=Cc1cccs1)OC(=O)C1C(C=C(C)C)C1(C)C.
What is the InChIKey of 1-thiophen-2-ylpent-1-en-4-yn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is KLEFHWDXSGLDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2S/c1-6-14(9-10-15-8-7-11-22-15)21-18(20)17-16(12-13(2)3)19(17,4)5/h1,7-12,14,16-17H,2-5H3.
What are the key properties of 1-thiophen-2-ylpent-1-en-4-yn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
1-thiophen-2-ylpent-1-en-4-yn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 314.45 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-ylpent-1-en-4-yn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 54000416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).