6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylic acid

C24H22N2O5S2 — CID 59990789

IUPAC6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylic acid
SMILESCOC[C@@H]1CCCN1C(=O)c1cc2nccc(Oc3ccc4c(C(=O)O)c(C)sc4c3)c2s1
InChIInChI=1S/C24H22N2O5S2/c1-13-21(24(28)29)16-6-5-15(10-19(16)32-13)31-18-7-8-25-17-11-20(33-22(17)18)23(27)26-9-3-4-14(26)12-30-2/h5-8,10-11,14H,3-4,9,12H2,1-2H3,(H,28,29)/t14-/m0/s1
InChIKeyFUMVOOMVAQKCFY-AWEZNQCLSA-N
MW482.58 g/mol
LogP5.56
Rot. Bonds6

About 6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylic acid

6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylic acid (PubChem CID 59990789) has the molecular formula C24H22N2O5S2 and a molecular weight of 482.58 g/mol. Its IUPAC name is 6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylic acid
PubChem CID59990789
Molecular FormulaC24H22N2O5S2
Molecular Weight482.58 g/mol
Exact Mass482.10
IUPAC Name6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylic acid
SMILESCOC[C@@H]1CCCN1C(=O)c1cc2nccc(Oc3ccc4c(C(=O)O)c(C)sc4c3)c2s1
InChIInChI=1S/C24H22N2O5S2/c1-13-21(24(28)29)16-6-5-15(10-19(16)32-13)31-18-7-8-25-17-11-20(33-22(17)18)23(27)26-9-3-4-14(26)12-30-2/h5-8,10-11,14H,3-4,9,12H2,1-2H3,(H,28,29)/t14-/m0/s1
InChIKeyFUMVOOMVAQKCFY-AWEZNQCLSA-N
XLogP5.56
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylic acid with MolForge

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Related Compounds

N-methyl-6-(2-(1-methyl-4,5-dihydro-1H-imidazol-2-yl)thieno[3,2-b]pyridin-7-yloxy)benzo[b]thiophene-3-carboxamide
CID 52947268
Methyl 4-[(2-ethoxycarbonyl-3-methyl-1-benzothiophen-6-yl)oxy]pyridine-2-carboxylate
CID 137646944
5-fluoro-6-[2-[(3S)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N-methylnaphthalene-1-carboxamide
CID 11213773
2-[3-fluoro-4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methylacetamide
CID 18456581
3-Chloro-4-fluoro-5-[2-(3-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxylic acid
CID 22603641
[(3S)-1-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidin-3-yl] acetate
CID 58474291
1-Cyclopropyl-3-[3-fluoro-4-[2-(morpholine-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
CID 58474336
1-Cyclopropyl-3-[3-fluoro-4-[2-(3-hydroxyazetidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
CID 58474452
[(3R)-1-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidin-3-yl] 2,2-dimethylpropanoate
CID 58474519
1-cyclopropyl-3-[3-fluoro-4-[2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
CID 58474558
1-cyclopropyl-3-[3-fluoro-4-[2-[(3R)-3-hydroxypiperidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
CID 58474590
1-cyclopropyl-3-[3-fluoro-4-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
CID 58474598

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylic acid (CID 59990789) is 6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylic acid is COC[C@@H]1CCCN1C(=O)c1cc2nccc(Oc3ccc4c(C(=O)O)c(C)sc4c3)c2s1.
What is the InChIKey of 6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylic acid?
The InChIKey is FUMVOOMVAQKCFY-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H22N2O5S2/c1-13-21(24(28)29)16-6-5-15(10-19(16)32-13)31-18-7-8-25-17-11-20(33-22(17)18)23(27)26-9-3-4-14(26)12-30-2/h5-8,10-11,14H,3-4,9,12H2,1-2H3,(H,28,29)/t14-/m0/s1.
What are the key properties of 6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylic acid?
6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylic acid has a molecular weight of 482.58 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 59990789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).