6-(carboxymethoxy)-3-[3-[cyclohexyl(3-methylbutanoyl)amino]phenyl]thieno[3,2-b]thiophene-5-carboxylic acid

C26H29NO6S2 — CID 68923092

IUPAC6-(carboxymethoxy)-3-[3-[cyclohexyl(3-methylbutanoyl)amino]phenyl]thieno[3,2-b]thiophene-5-carboxylic acid
SMILESCC(C)CC(=O)N(c1cccc(-c2csc3c(OCC(=O)O)c(C(=O)O)sc23)c1)C1CCCCC1
InChIInChI=1S/C26H29NO6S2/c1-15(2)11-20(28)27(17-8-4-3-5-9-17)18-10-6-7-16(12-18)19-14-34-24-22(33-13-21(29)30)25(26(31)32)35-23(19)24/h6-7,10,12,14-15,17H,3-5,8-9,11,13H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyHBROSOCJXMSRIW-UHFFFAOYSA-N
MW515.65 g/mol
LogP6.50
Rot. Bonds9

About 6-(carboxymethoxy)-3-[3-[cyclohexyl(3-methylbutanoyl)amino]phenyl]thieno[3,2-b]thiophene-5-carboxylic acid

6-(carboxymethoxy)-3-[3-[cyclohexyl(3-methylbutanoyl)amino]phenyl]thieno[3,2-b]thiophene-5-carboxylic acid (PubChem CID 68923092) has the molecular formula C26H29NO6S2 and a molecular weight of 515.65 g/mol. Its IUPAC name is 6-(carboxymethoxy)-3-[3-[cyclohexyl(3-methylbutanoyl)amino]phenyl]thieno[3,2-b]thiophene-5-carboxylic acid.

Molecular Properties

Compound Name6-(carboxymethoxy)-3-[3-[cyclohexyl(3-methylbutanoyl)amino]phenyl]thieno[3,2-b]thiophene-5-carboxylic acid
PubChem CID68923092
Molecular FormulaC26H29NO6S2
Molecular Weight515.65 g/mol
Exact Mass515.14
IUPAC Name6-(carboxymethoxy)-3-[3-[cyclohexyl(3-methylbutanoyl)amino]phenyl]thieno[3,2-b]thiophene-5-carboxylic acid
SMILESCC(C)CC(=O)N(c1cccc(-c2csc3c(OCC(=O)O)c(C(=O)O)sc23)c1)C1CCCCC1
InChIInChI=1S/C26H29NO6S2/c1-15(2)11-20(28)27(17-8-4-3-5-9-17)18-10-6-7-16(12-18)19-14-34-24-22(33-13-21(29)30)25(26(31)32)35-23(19)24/h6-7,10,12,14-15,17H,3-5,8-9,11,13H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyHBROSOCJXMSRIW-UHFFFAOYSA-N
XLogP6.50
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.65
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(carboxymethoxy)-3-[3-[cyclohexyl(3-methylbutanoyl)amino]phenyl]thieno[3,2-b]thiophene-5-carboxylic acid with MolForge

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Related Compounds

3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexyl(propan-2-yloxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid
CID 68839669
3-(carboxymethoxy)-5-[cyclohexyl(methyl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid
CID 68546407
4-bromo-5-[3-[[2-(3-bromophenyl)-1-methoxyethyl]carbamoyl-cyclohexylamino]phenyl]-3-(carboxymethoxy)thiophene-2-carboxylic acid
CID 68838848
3-(carboxymethoxy)-5-[3-[(4-carboxyphenyl)carbamoyl-cyclohexylamino]phenyl]-4-chlorothiophene-2-carboxylic acid
CID 68834911
5-[3-[2-(5-bromo-2-methoxyphenyl)ethylcarbamoyl-cyclohexylamino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid
CID 68834897
3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68833698
4-bromo-3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid
CID 68835633
5-[3-[[acetyl(cyclohexyl)amino]methyl]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid
CID 68834635
2-[4-bromo-5-[3-[cyclohexyl(3-phenylprop-2-enoyl)amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid
CID 68833977
N-cyclohexyl-2-[2-[2-(N-cyclohexylanilino)-2-oxoethoxy]phenoxy]-N-phenylacetamide
CID 102017753
N-(1-benzylpiperidin-4-yl)-N-(3-methoxyphenyl)-3-methylbutanamide
CID 46047800
2-[5-[3-[cyclohexylmethyl(4-methylpentanoyl)amino]phenyl]-2-methoxycarbonyl-4-methylthiophen-3-yl]oxyacetic acid
CID 68834113

Frequently Asked Questions

What is the IUPAC name of 6-(carboxymethoxy)-3-[3-[cyclohexyl(3-methylbutanoyl)amino]phenyl]thieno[3,2-b]thiophene-5-carboxylic acid?
The IUPAC name of 6-(carboxymethoxy)-3-[3-[cyclohexyl(3-methylbutanoyl)amino]phenyl]thieno[3,2-b]thiophene-5-carboxylic acid (CID 68923092) is 6-(carboxymethoxy)-3-[3-[cyclohexyl(3-methylbutanoyl)amino]phenyl]thieno[3,2-b]thiophene-5-carboxylic acid.
What is the SMILES notation for 6-(carboxymethoxy)-3-[3-[cyclohexyl(3-methylbutanoyl)amino]phenyl]thieno[3,2-b]thiophene-5-carboxylic acid?
The canonical SMILES for 6-(carboxymethoxy)-3-[3-[cyclohexyl(3-methylbutanoyl)amino]phenyl]thieno[3,2-b]thiophene-5-carboxylic acid is CC(C)CC(=O)N(c1cccc(-c2csc3c(OCC(=O)O)c(C(=O)O)sc23)c1)C1CCCCC1.
What is the InChIKey of 6-(carboxymethoxy)-3-[3-[cyclohexyl(3-methylbutanoyl)amino]phenyl]thieno[3,2-b]thiophene-5-carboxylic acid?
The InChIKey is HBROSOCJXMSRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO6S2/c1-15(2)11-20(28)27(17-8-4-3-5-9-17)18-10-6-7-16(12-18)19-14-34-24-22(33-13-21(29)30)25(26(31)32)35-23(19)24/h6-7,10,12,14-15,17H,3-5,8-9,11,13H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 6-(carboxymethoxy)-3-[3-[cyclohexyl(3-methylbutanoyl)amino]phenyl]thieno[3,2-b]thiophene-5-carboxylic acid?
6-(carboxymethoxy)-3-[3-[cyclohexyl(3-methylbutanoyl)amino]phenyl]thieno[3,2-b]thiophene-5-carboxylic acid has a molecular weight of 515.65 g/mol, XLogP of 6.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(carboxymethoxy)-3-[3-[cyclohexyl(3-methylbutanoyl)amino]phenyl]thieno[3,2-b]thiophene-5-carboxylic acid is sourced from PubChem (CID 68923092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).