[5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl 3-methylbut-2-enoate

C18H16O2S2 — CID 162990489

IUPAC[5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl 3-methylbut-2-enoate
SMILESC=CC#Cc1ccc(-c2ccc(COC(=O)C=C(C)C)s2)s1
InChIInChI=1S/C18H16O2S2/c1-4-5-6-14-7-9-16(21-14)17-10-8-15(22-17)12-20-18(19)11-13(2)3/h4,7-11H,1,12H2,2-3H3
InChIKeyABDUSDYYVLYCNZ-UHFFFAOYSA-N
MW328.46 g/mol
LogP5.02
Rot. Bonds4

About [5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl 3-methylbut-2-enoate

[5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl 3-methylbut-2-enoate (PubChem CID 162990489) has the molecular formula C18H16O2S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is [5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl 3-methylbut-2-enoate.

Molecular Properties

Compound Name[5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl 3-methylbut-2-enoate
PubChem CID162990489
Molecular FormulaC18H16O2S2
Molecular Weight328.46 g/mol
Exact Mass328.06
IUPAC Name[5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl 3-methylbut-2-enoate
SMILESC=CC#Cc1ccc(-c2ccc(COC(=O)C=C(C)C)s2)s1
InChIInChI=1S/C18H16O2S2/c1-4-5-6-14-7-9-16(21-14)17-10-8-15(22-17)12-20-18(19)11-13(2)3/h4,7-11H,1,12H2,2-3H3
InChIKeyABDUSDYYVLYCNZ-UHFFFAOYSA-N
XLogP5.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.46
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl 3-methylbut-2-enoate?
The IUPAC name of [5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl 3-methylbut-2-enoate (CID 162990489) is [5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl 3-methylbut-2-enoate.
What is the SMILES notation for [5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl 3-methylbut-2-enoate?
The canonical SMILES for [5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl 3-methylbut-2-enoate is C=CC#Cc1ccc(-c2ccc(COC(=O)C=C(C)C)s2)s1.
What is the InChIKey of [5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl 3-methylbut-2-enoate?
The InChIKey is ABDUSDYYVLYCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O2S2/c1-4-5-6-14-7-9-16(21-14)17-10-8-15(22-17)12-20-18(19)11-13(2)3/h4,7-11H,1,12H2,2-3H3.
What are the key properties of [5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl 3-methylbut-2-enoate?
[5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl 3-methylbut-2-enoate has a molecular weight of 328.46 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl 3-methylbut-2-enoate is sourced from PubChem (CID 162990489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).