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

C23H20N2O5S2 — CID 59990766

IUPAC6-[2-[(3R)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylic acid
SMILESCO[C@@H]1CCN(C(=O)c2cc3nccc(Oc4ccc5c(C(=O)O)c(C)sc5c4)c3s2)C1
InChIInChI=1S/C23H20N2O5S2/c1-12-20(23(27)28)15-4-3-13(9-18(15)31-12)30-17-5-7-24-16-10-19(32-21(16)17)22(26)25-8-6-14(11-25)29-2/h3-5,7,9-10,14H,6,8,11H2,1-2H3,(H,27,28)/t14-/m1/s1
InChIKeyXPQBBKHYAXUBIC-CQSZACIVSA-N
MW468.56 g/mol
LogP5.17
Rot. Bonds5

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

6-[2-[(3R)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylic acid (PubChem CID 59990766) has the molecular formula C23H20N2O5S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 6-[2-[(3R)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-[(3R)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylic acid
PubChem CID59990766
Molecular FormulaC23H20N2O5S2
Molecular Weight468.56 g/mol
Exact Mass468.08
IUPAC Name6-[2-[(3R)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylic acid
SMILESCO[C@@H]1CCN(C(=O)c2cc3nccc(Oc4ccc5c(C(=O)O)c(C)sc5c4)c3s2)C1
InChIInChI=1S/C23H20N2O5S2/c1-12-20(23(27)28)15-4-3-13(9-18(15)31-12)30-17-5-7-24-16-10-19(32-21(16)17)22(26)25-8-6-14(11-25)29-2/h3-5,7,9-10,14H,6,8,11H2,1-2H3,(H,27,28)/t14-/m1/s1
InChIKeyXPQBBKHYAXUBIC-CQSZACIVSA-N
XLogP5.17
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3R)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 6-[2-[(3R)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylic acid (CID 59990766) is 6-[2-[(3R)-3-methoxypyrrolidine-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-[(3R)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 6-[2-[(3R)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylic acid is CO[C@@H]1CCN(C(=O)c2cc3nccc(Oc4ccc5c(C(=O)O)c(C)sc5c4)c3s2)C1.
What is the InChIKey of 6-[2-[(3R)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylic acid?
The InChIKey is XPQBBKHYAXUBIC-CQSZACIVSA-N. The full InChI is InChI=1S/C23H20N2O5S2/c1-12-20(23(27)28)15-4-3-13(9-18(15)31-12)30-17-5-7-24-16-10-19(32-21(16)17)22(26)25-8-6-14(11-25)29-2/h3-5,7,9-10,14H,6,8,11H2,1-2H3,(H,27,28)/t14-/m1/s1.
What are the key properties of 6-[2-[(3R)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylic acid?
6-[2-[(3R)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylic acid has a molecular weight of 468.56 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3R)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 59990766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).