methyl 2-thiophen-3-yl-5-(3,4,5-trimethoxyphenyl)-1-benzothiophene-3-carboxylate

C23H20O5S2 — CID 25058333

IUPACmethyl 2-thiophen-3-yl-5-(3,4,5-trimethoxyphenyl)-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccsc2)sc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc12
InChIInChI=1S/C23H20O5S2/c1-25-17-10-15(11-18(26-2)21(17)27-3)13-5-6-19-16(9-13)20(23(24)28-4)22(30-19)14-7-8-29-12-14/h5-12H,1-4H3
InChIKeyBUFVBLICGYRLKI-UHFFFAOYSA-N
MW440.54 g/mol
LogP6.11
Rot. Bonds6

About methyl 2-thiophen-3-yl-5-(3,4,5-trimethoxyphenyl)-1-benzothiophene-3-carboxylate

methyl 2-thiophen-3-yl-5-(3,4,5-trimethoxyphenyl)-1-benzothiophene-3-carboxylate (PubChem CID 25058333) has the molecular formula C23H20O5S2 and a molecular weight of 440.54 g/mol. Its IUPAC name is methyl 2-thiophen-3-yl-5-(3,4,5-trimethoxyphenyl)-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-thiophen-3-yl-5-(3,4,5-trimethoxyphenyl)-1-benzothiophene-3-carboxylate
PubChem CID25058333
Molecular FormulaC23H20O5S2
Molecular Weight440.54 g/mol
Exact Mass440.08
IUPAC Namemethyl 2-thiophen-3-yl-5-(3,4,5-trimethoxyphenyl)-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccsc2)sc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc12
InChIInChI=1S/C23H20O5S2/c1-25-17-10-15(11-18(26-2)21(17)27-3)13-5-6-19-16(9-13)20(23(24)28-4)22(30-19)14-7-8-29-12-14/h5-12H,1-4H3
InChIKeyBUFVBLICGYRLKI-UHFFFAOYSA-N
XLogP6.11
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(6-Methoxy-2-(4-methoxyphenyl)benzo[b]thiophen-3-yl)(3,4,5-trimethoxyphenyl)methanone
CID 9804485
{4-[(E)-3-(5-Benzo[b]thiophen-2-yl-2,4-dimethoxy-phenyl)-acryloyl]-phenylsulfanyl}-acetic acid
CID 21041603
(5-Thiophen-2-ylthiophen-2-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 44576898
(5-Phenylthiophen-3-yl)(3,4,5-trimethoxyphenyl)methanone
CID 53364124
(9Z)-9-[(3,4,5-trimethoxyphenyl)methylidene]benzo[f][1]benzothiol-4-one
CID 16098990
3-[2-(4-Methoxyphenyl)ethynyl]-2-(3-thienyl)-5-(3,4,5-trimethoxyphenyl)benzofuran
CID 24747926
Methyl 2-(3,5-dimethoxyphenyl)-5-methoxy-1-benzothiophene-3-carboxylate
CID 25058319
Methyl 5-methoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxylate
CID 25058323
Methyl 5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophene-3-carboxylate
CID 25058334
Methyl 6-(4-methoxyphenyl)thieno[2,3-f][1,3]benzodioxole-7-carboxylate
CID 44142464
(2Z)-2-(thiophen-3-ylmethylidene)-5-(3,4,5-trimethoxyphenyl)-1-benzofuran-3-one
CID 44202185
1-Benzothiophen-5-yl-(3,4,5-trimethoxyphenyl)methanone
CID 44432058

Frequently Asked Questions

What is the IUPAC name of methyl 2-thiophen-3-yl-5-(3,4,5-trimethoxyphenyl)-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-thiophen-3-yl-5-(3,4,5-trimethoxyphenyl)-1-benzothiophene-3-carboxylate (CID 25058333) is methyl 2-thiophen-3-yl-5-(3,4,5-trimethoxyphenyl)-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-thiophen-3-yl-5-(3,4,5-trimethoxyphenyl)-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-thiophen-3-yl-5-(3,4,5-trimethoxyphenyl)-1-benzothiophene-3-carboxylate is COC(=O)c1c(-c2ccsc2)sc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc12.
What is the InChIKey of methyl 2-thiophen-3-yl-5-(3,4,5-trimethoxyphenyl)-1-benzothiophene-3-carboxylate?
The InChIKey is BUFVBLICGYRLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O5S2/c1-25-17-10-15(11-18(26-2)21(17)27-3)13-5-6-19-16(9-13)20(23(24)28-4)22(30-19)14-7-8-29-12-14/h5-12H,1-4H3.
What are the key properties of methyl 2-thiophen-3-yl-5-(3,4,5-trimethoxyphenyl)-1-benzothiophene-3-carboxylate?
methyl 2-thiophen-3-yl-5-(3,4,5-trimethoxyphenyl)-1-benzothiophene-3-carboxylate has a molecular weight of 440.54 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-thiophen-3-yl-5-(3,4,5-trimethoxyphenyl)-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 25058333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).