(E)-3-[4-phenyl-2,5-di(propan-2-yl)thiophen-3-yl]prop-2-enal

C19H22OS — CID 134923985

IUPAC(E)-3-[4-phenyl-2,5-di(propan-2-yl)thiophen-3-yl]prop-2-enal
SMILESCC(C)c1sc(C(C)C)c(-c2ccccc2)c1/C=C/C=O
InChIInChI=1S/C19H22OS/c1-13(2)18-16(11-8-12-20)17(19(21-18)14(3)4)15-9-6-5-7-10-15/h5-14H,1-4H3/b11-8+
InChIKeyIWXLLQWGTIMWRD-DHZHZOJOSA-N
MW298.45 g/mol
LogP5.87
Rot. Bonds5

About (E)-3-[4-phenyl-2,5-di(propan-2-yl)thiophen-3-yl]prop-2-enal

(E)-3-[4-phenyl-2,5-di(propan-2-yl)thiophen-3-yl]prop-2-enal (PubChem CID 134923985) has the molecular formula C19H22OS and a molecular weight of 298.45 g/mol. Its IUPAC name is (E)-3-[4-phenyl-2,5-di(propan-2-yl)thiophen-3-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[4-phenyl-2,5-di(propan-2-yl)thiophen-3-yl]prop-2-enal
PubChem CID134923985
Molecular FormulaC19H22OS
Molecular Weight298.45 g/mol
Exact Mass298.14
IUPAC Name(E)-3-[4-phenyl-2,5-di(propan-2-yl)thiophen-3-yl]prop-2-enal
SMILESCC(C)c1sc(C(C)C)c(-c2ccccc2)c1/C=C/C=O
InChIInChI=1S/C19H22OS/c1-13(2)18-16(11-8-12-20)17(19(21-18)14(3)4)15-9-6-5-7-10-15/h5-14H,1-4H3/b11-8+
InChIKeyIWXLLQWGTIMWRD-DHZHZOJOSA-N
XLogP5.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.45
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-phenyl-2,5-di(propan-2-yl)thiophen-3-yl]prop-2-enal?
The IUPAC name of (E)-3-[4-phenyl-2,5-di(propan-2-yl)thiophen-3-yl]prop-2-enal (CID 134923985) is (E)-3-[4-phenyl-2,5-di(propan-2-yl)thiophen-3-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[4-phenyl-2,5-di(propan-2-yl)thiophen-3-yl]prop-2-enal?
The canonical SMILES for (E)-3-[4-phenyl-2,5-di(propan-2-yl)thiophen-3-yl]prop-2-enal is CC(C)c1sc(C(C)C)c(-c2ccccc2)c1/C=C/C=O.
What is the InChIKey of (E)-3-[4-phenyl-2,5-di(propan-2-yl)thiophen-3-yl]prop-2-enal?
The InChIKey is IWXLLQWGTIMWRD-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H22OS/c1-13(2)18-16(11-8-12-20)17(19(21-18)14(3)4)15-9-6-5-7-10-15/h5-14H,1-4H3/b11-8+.
What are the key properties of (E)-3-[4-phenyl-2,5-di(propan-2-yl)thiophen-3-yl]prop-2-enal?
(E)-3-[4-phenyl-2,5-di(propan-2-yl)thiophen-3-yl]prop-2-enal has a molecular weight of 298.45 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-phenyl-2,5-di(propan-2-yl)thiophen-3-yl]prop-2-enal is sourced from PubChem (CID 134923985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).