methyl 4-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxylate

C19H16O2S — CID 19007343

IUPACmethyl 4-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(C/C=C/c3ccccc3)cccc2s1
InChIInChI=1S/C19H16O2S/c1-21-19(20)18-13-16-15(11-6-12-17(16)22-18)10-5-9-14-7-3-2-4-8-14/h2-9,11-13H,10H2,1H3/b9-5+
InChIKeyVICSLCMTXAZXOG-WEVVVXLNSA-N
MW308.40 g/mol
LogP4.94
Rot. Bonds4

About methyl 4-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxylate

methyl 4-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxylate (PubChem CID 19007343) has the molecular formula C19H16O2S and a molecular weight of 308.40 g/mol. Its IUPAC name is methyl 4-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxylate
PubChem CID19007343
Molecular FormulaC19H16O2S
Molecular Weight308.40 g/mol
Exact Mass308.09
IUPAC Namemethyl 4-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(C/C=C/c3ccccc3)cccc2s1
InChIInChI=1S/C19H16O2S/c1-21-19(20)18-13-16-15(11-6-12-17(16)22-18)10-5-9-14-7-3-2-4-8-14/h2-9,11-13H,10H2,1H3/b9-5+
InChIKeyVICSLCMTXAZXOG-WEVVVXLNSA-N
XLogP4.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-oct-1-enyl-1-benzothiophene-2-carboxylate
CID 139630470
methyl 4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-benzothiophene-2-carboxylate
CID 57011187
methyl 4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-benzothiophene-2-carboxylate
CID 19007728
methyl 4-(6-cyanohex-1-enyl)-1-benzothiophene-2-carboxylate
CID 57296524
methyl 4-[2-(furan-2-yl)ethenyl]-1-benzothiophene-2-carboxylate
CID 57040065
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophene-2-carboxylate
CID 142499829
methyl 4-(3-methylphenyl)-1-benzothiophene-2-carboxylate
CID 66810885
tert-butyl 4-[(Z)-2-phenylethenyl]thieno[2,3-c]pyridine-2-carboxylate
CID 141024155
1-(2-bromopropan-2-yl)-2-(3-phenylprop-2-enyl)benzene
CID 141008149
methyl 5-[1-[(E)-3-phenylprop-2-enyl]pyrazol-3-yl]thiophene-2-carboxylate
CID 58657112
3-(3-phenylprop-2-enyl)benzene-1,2-diol
CID 54349288
2-methyl-6-[(E)-3-phenylprop-2-enyl]phenol
CID 15739153

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 4-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxylate (CID 19007343) is methyl 4-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 4-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2c(C/C=C/c3ccccc3)cccc2s1.
What is the InChIKey of methyl 4-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxylate?
The InChIKey is VICSLCMTXAZXOG-WEVVVXLNSA-N. The full InChI is InChI=1S/C19H16O2S/c1-21-19(20)18-13-16-15(11-6-12-17(16)22-18)10-5-9-14-7-3-2-4-8-14/h2-9,11-13H,10H2,1H3/b9-5+.
What are the key properties of methyl 4-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxylate?
methyl 4-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxylate has a molecular weight of 308.40 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19007343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).