[4-(5-ethylthiophen-2-yl)phenyl] (E)-but-2-enoate

C16H16O2S — CID 23432251

IUPAC[4-(5-ethylthiophen-2-yl)phenyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)Oc1ccc(-c2ccc(CC)s2)cc1
InChIInChI=1S/C16H16O2S/c1-3-5-16(17)18-13-8-6-12(7-9-13)15-11-10-14(4-2)19-15/h3,5-11H,4H2,1-2H3/b5-3+
InChIKeyHVADVCQKYIJZAS-HWKANZROSA-N
MW272.37 g/mol
LogP4.46
Rot. Bonds4

About [4-(5-ethylthiophen-2-yl)phenyl] (E)-but-2-enoate

[4-(5-ethylthiophen-2-yl)phenyl] (E)-but-2-enoate (PubChem CID 23432251) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is [4-(5-ethylthiophen-2-yl)phenyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[4-(5-ethylthiophen-2-yl)phenyl] (E)-but-2-enoate
PubChem CID23432251
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Name[4-(5-ethylthiophen-2-yl)phenyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)Oc1ccc(-c2ccc(CC)s2)cc1
InChIInChI=1S/C16H16O2S/c1-3-5-16(17)18-13-8-6-12(7-9-13)15-11-10-14(4-2)19-15/h3,5-11H,4H2,1-2H3/b5-3+
InChIKeyHVADVCQKYIJZAS-HWKANZROSA-N
XLogP4.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-Bis(4-methoxyphenyl)thiophene
CID 3552928
(2E,4E,6Z)-7-[2-(2,2-Difluoro-ethoxy)-3-isopropyl-5-thiophen-2-yl-phenyl]-3-methyl-octa-2,4,6-trienoic acid
CID 44353336
3-(4-Butoxyphenyl)-3-(thiophen-2-yl)propanoic acid
CID 16737695
Ethyl 4-[5-(5-methyl-2-thienyl)-5-oxo-pentoxy]benzoate
CID 3007749
5-{3-[3-tert-Butyl-5-ethyl-2-(3-fluoro-propoxy)-phenyl]-thiophen-2-yl}-3-methyl-penta-2,4-dienoic acid
CID 9932436
3-(2-Thienyl)-2H-1-benzopyran-2-one
CID 14101461
BI-L 357
CID 6440014
4-(4-(5-oxothiophen-2(5H)-ylidene)hexan-3-yl)phenyl acetate
CID 5994480
4-Acetylphenyl 2-thiophenecarboxylate
CID 766060
4-Isopropyl-3-methylphenyl 2-thiophenecarboxylate
CID 881438
5-{3-[2-(3-Fluoro-propoxy)-3,5-diisopropyl-phenyl]-thiophen-2-yl}-3-methyl-penta-2,4-dienoic acid
CID 10938920
6-Thiophen-2-ylchromen-2-one
CID 53379700

Frequently Asked Questions

What is the IUPAC name of [4-(5-ethylthiophen-2-yl)phenyl] (E)-but-2-enoate?
The IUPAC name of [4-(5-ethylthiophen-2-yl)phenyl] (E)-but-2-enoate (CID 23432251) is [4-(5-ethylthiophen-2-yl)phenyl] (E)-but-2-enoate.
What is the SMILES notation for [4-(5-ethylthiophen-2-yl)phenyl] (E)-but-2-enoate?
The canonical SMILES for [4-(5-ethylthiophen-2-yl)phenyl] (E)-but-2-enoate is C/C=C/C(=O)Oc1ccc(-c2ccc(CC)s2)cc1.
What is the InChIKey of [4-(5-ethylthiophen-2-yl)phenyl] (E)-but-2-enoate?
The InChIKey is HVADVCQKYIJZAS-HWKANZROSA-N. The full InChI is InChI=1S/C16H16O2S/c1-3-5-16(17)18-13-8-6-12(7-9-13)15-11-10-14(4-2)19-15/h3,5-11H,4H2,1-2H3/b5-3+.
What are the key properties of [4-(5-ethylthiophen-2-yl)phenyl] (E)-but-2-enoate?
[4-(5-ethylthiophen-2-yl)phenyl] (E)-but-2-enoate has a molecular weight of 272.37 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-ethylthiophen-2-yl)phenyl] (E)-but-2-enoate is sourced from PubChem (CID 23432251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).