(E)-3-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid

C16H18O2S — CID 84743269

IUPAC(E)-3-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid
SMILESCc1c(/C=C/C(=O)O)sc2ccc(C(C)(C)C)cc12
InChIInChI=1S/C16H18O2S/c1-10-12-9-11(16(2,3)4)5-6-14(12)19-13(10)7-8-15(17)18/h5-9H,1-4H3,(H,17,18)/b8-7+
InChIKeyLFOZUUBBESVHNQ-BQYQJAHWSA-N
MW274.38 g/mol
LogP4.61
Rot. Bonds2

About (E)-3-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid

(E)-3-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid (PubChem CID 84743269) has the molecular formula C16H18O2S and a molecular weight of 274.38 g/mol. Its IUPAC name is (E)-3-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid
PubChem CID84743269
Molecular FormulaC16H18O2S
Molecular Weight274.38 g/mol
Exact Mass274.10
IUPAC Name(E)-3-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid
SMILESCc1c(/C=C/C(=O)O)sc2ccc(C(C)(C)C)cc12
InChIInChI=1S/C16H18O2S/c1-10-12-9-11(16(2,3)4)5-6-14(12)19-13(10)7-8-15(17)18/h5-9H,1-4H3,(H,17,18)/b8-7+
InChIKeyLFOZUUBBESVHNQ-BQYQJAHWSA-N
XLogP4.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(6-bromo-3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid
CID 69130851
1-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)ethanone
CID 43155242
2-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)acetic acid
CID 84742718
2-[(E)-3-bromoprop-1-enyl]-3-methyl-5-(trifluoromethyl)-1-benzothiophene
CID 58917974
3-(2-bromo-4-tert-butylphenyl)prop-2-enoic acid
CID 68870467
3-bromo-5-tert-butyl-1-benzothiophene-2-carboxylic acid
CID 84744417
5-tert-butyl-3-cyclopropyl-1-benzothiophene-2-carboxylic acid
CID 114359249
3-(2-acetyloxy-5-tert-butylphenyl)prop-2-enoic acid
CID 91083822
(E)-3-[5-[(4-tert-butylbenzoyl)amino]-1-benzothiophen-2-yl]prop-2-enoic acid
CID 155343256
2,3-dimethyl-1-benzothiophene-5-carboxylic acid
CID 130925485
3-[5-tert-butyl-2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid
CID 70278660
3-(3,4-dimethylthieno[2,3-b]thiophen-5-yl)prop-2-enoic acid
CID 2778913

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid (CID 84743269) is (E)-3-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid is Cc1c(/C=C/C(=O)O)sc2ccc(C(C)(C)C)cc12.
What is the InChIKey of (E)-3-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid?
The InChIKey is LFOZUUBBESVHNQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H18O2S/c1-10-12-9-11(16(2,3)4)5-6-14(12)19-13(10)7-8-15(17)18/h5-9H,1-4H3,(H,17,18)/b8-7+.
What are the key properties of (E)-3-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid?
(E)-3-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid has a molecular weight of 274.38 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid is sourced from PubChem (CID 84743269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).