6-[2-(3-hydroxyazetidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide

C22H19N3O4S2 — CID 10456583

IUPAC6-[2-(3-hydroxyazetidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide
SMILESCNC(=O)c1c(C)sc2cc(Oc3ccnc4cc(C(=O)N5CC(O)C5)sc34)ccc12
InChIInChI=1S/C22H19N3O4S2/c1-11-19(21(27)23-2)14-4-3-13(7-17(14)30-11)29-16-5-6-24-15-8-18(31-20(15)16)22(28)25-9-12(26)10-25/h3-8,12,26H,9-10H2,1-2H3,(H,23,27)
InChIKeyOBVDFRNCNVQQPL-UHFFFAOYSA-N
MW453.55 g/mol
LogP3.79
Rot. Bonds4

About 6-[2-(3-hydroxyazetidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide

6-[2-(3-hydroxyazetidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide (PubChem CID 10456583) has the molecular formula C22H19N3O4S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 6-[2-(3-hydroxyazetidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-[2-(3-hydroxyazetidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide
PubChem CID10456583
Molecular FormulaC22H19N3O4S2
Molecular Weight453.55 g/mol
Exact Mass453.08
IUPAC Name6-[2-(3-hydroxyazetidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide
SMILESCNC(=O)c1c(C)sc2cc(Oc3ccnc4cc(C(=O)N5CC(O)C5)sc34)ccc12
InChIInChI=1S/C22H19N3O4S2/c1-11-19(21(27)23-2)14-4-3-13(7-17(14)30-11)29-16-5-6-24-15-8-18(31-20(15)16)22(28)25-9-12(26)10-25/h3-8,12,26H,9-10H2,1-2H3,(H,23,27)
InChIKeyOBVDFRNCNVQQPL-UHFFFAOYSA-N
XLogP3.79
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-hydroxyazetidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-[2-(3-hydroxyazetidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide (CID 10456583) is 6-[2-(3-hydroxyazetidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-[2-(3-hydroxyazetidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-[2-(3-hydroxyazetidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide is CNC(=O)c1c(C)sc2cc(Oc3ccnc4cc(C(=O)N5CC(O)C5)sc34)ccc12.
What is the InChIKey of 6-[2-(3-hydroxyazetidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide?
The InChIKey is OBVDFRNCNVQQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S2/c1-11-19(21(27)23-2)14-4-3-13(7-17(14)30-11)29-16-5-6-24-15-8-18(31-20(15)16)22(28)25-9-12(26)10-25/h3-8,12,26H,9-10H2,1-2H3,(H,23,27).
What are the key properties of 6-[2-(3-hydroxyazetidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide?
6-[2-(3-hydroxyazetidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide has a molecular weight of 453.55 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-hydroxyazetidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 10456583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).