7-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid;propan-2-yl 7-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylate

C29H34O8S2 — CID 157060993

IUPAC7-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid;propan-2-yl 7-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylate
SMILESCOc1cccc2c(OC(C)C)c(C(=O)O)sc12.COc1cccc2c(OC(C)C)c(C(=O)OC(C)C)sc12
InChIInChI=1S/C16H20O4S.C13H14O4S/c1-9(2)19-13-11-7-6-8-12(18-5)14(11)21-15(13)16(17)20-10(3)4;1-7(2)17-10-8-5-4-6-9(16-3)11(8)18-12(10)13(14)15/h6-10H,1-5H3;4-7H,1-3H3,(H,14,15)
InChIKeyABIGKNSYTVRRGF-UHFFFAOYSA-N
MW574.72 g/mol
LogP7.66
Rot. Bonds9

About 7-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid;propan-2-yl 7-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylate

7-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid;propan-2-yl 7-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylate (PubChem CID 157060993) has the molecular formula C29H34O8S2 and a molecular weight of 574.72 g/mol. Its IUPAC name is 7-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid;propan-2-yl 7-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name7-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid;propan-2-yl 7-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylate
PubChem CID157060993
Molecular FormulaC29H34O8S2
Molecular Weight574.72 g/mol
Exact Mass574.17
IUPAC Name7-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid;propan-2-yl 7-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylate
SMILESCOc1cccc2c(OC(C)C)c(C(=O)O)sc12.COc1cccc2c(OC(C)C)c(C(=O)OC(C)C)sc12
InChIInChI=1S/C16H20O4S.C13H14O4S/c1-9(2)19-13-11-7-6-8-12(18-5)14(11)21-15(13)16(17)20-10(3)4;1-7(2)17-10-8-5-4-6-9(16-3)11(8)18-12(10)13(14)15/h6-10H,1-5H3;4-7H,1-3H3,(H,14,15)
InChIKeyABIGKNSYTVRRGF-UHFFFAOYSA-N
XLogP7.66
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.72
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3,7-dimethoxy-1-benzothiophene-2-carboxylic acid
CID 83919270
2-chloro-7-methoxy-1-benzothiophene-3-carboxylic acid
CID 83825002
7-methoxy-3-propoxy-1-benzothiophene-2-carboxamide
CID 67796779
2-[1-(3-methoxy-2-propan-2-yloxyphenyl)cyclopropyl]acetic acid
CID 117415115
2-hydroxy-2-(3-methoxy-2-propan-2-yloxyphenyl)acetic acid
CID 117352972
3-(3-methoxy-2-propan-2-yloxyphenyl)-3-methylbutanoic acid
CID 117419971
propan-2-yl 3-methoxy-2-propoxybenzoate
CID 82186231
3-methoxy-2-(2-propan-2-yloxyphenyl)benzoic acid
CID 19594924
3-amino-3-(2-methoxy-6-propan-2-yloxyphenyl)propanoic acid
CID 117385813
6-phenoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid
CID 14673587
N-[[7-methoxy-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]ethanamine
CID 114378380
2-(1-carboxyethyl)-3-methoxybenzoic acid
CID 12962431

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid;propan-2-yl 7-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylate?
The IUPAC name of 7-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid;propan-2-yl 7-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylate (CID 157060993) is 7-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid;propan-2-yl 7-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for 7-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid;propan-2-yl 7-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for 7-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid;propan-2-yl 7-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylate is COc1cccc2c(OC(C)C)c(C(=O)O)sc12.COc1cccc2c(OC(C)C)c(C(=O)OC(C)C)sc12.
What is the InChIKey of 7-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid;propan-2-yl 7-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylate?
The InChIKey is ABIGKNSYTVRRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4S.C13H14O4S/c1-9(2)19-13-11-7-6-8-12(18-5)14(11)21-15(13)16(17)20-10(3)4;1-7(2)17-10-8-5-4-6-9(16-3)11(8)18-12(10)13(14)15/h6-10H,1-5H3;4-7H,1-3H3,(H,14,15).
What are the key properties of 7-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid;propan-2-yl 7-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylate?
7-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid;propan-2-yl 7-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylate has a molecular weight of 574.72 g/mol, XLogP of 7.66, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid;propan-2-yl 7-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 157060993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).