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

C23H21N3O4S2 — CID 59990793

IUPAC6-[2-[(3R)-3-hydroxypyrrolidine-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[C@@H](O)C5)sc34)ccc12
InChIInChI=1S/C23H21N3O4S2/c1-12-20(22(28)24-2)15-4-3-14(9-18(15)31-12)30-17-5-7-25-16-10-19(32-21(16)17)23(29)26-8-6-13(27)11-26/h3-5,7,9-10,13,27H,6,8,11H2,1-2H3,(H,24,28)/t13-/m1/s1
InChIKeyKKGOMHQLUWLEQT-CYBMUJFWSA-N
MW467.57 g/mol
LogP4.18
Rot. Bonds4

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

6-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide (PubChem CID 59990793) has the molecular formula C23H21N3O4S2 and a molecular weight of 467.57 g/mol. Its IUPAC name is 6-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide
PubChem CID59990793
Molecular FormulaC23H21N3O4S2
Molecular Weight467.57 g/mol
Exact Mass467.10
IUPAC Name6-[2-[(3R)-3-hydroxypyrrolidine-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[C@@H](O)C5)sc34)ccc12
InChIInChI=1S/C23H21N3O4S2/c1-12-20(22(28)24-2)15-4-3-14(9-18(15)31-12)30-17-5-7-25-16-10-19(32-21(16)17)23(29)26-8-6-13(27)11-26/h3-5,7,9-10,13,27H,6,8,11H2,1-2H3,(H,24,28)/t13-/m1/s1
InChIKeyKKGOMHQLUWLEQT-CYBMUJFWSA-N
XLogP4.18
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide (CID 59990793) is 6-[2-[(3R)-3-hydroxypyrrolidine-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-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-[2-[(3R)-3-hydroxypyrrolidine-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[C@@H](O)C5)sc34)ccc12.
What is the InChIKey of 6-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide?
The InChIKey is KKGOMHQLUWLEQT-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H21N3O4S2/c1-12-20(22(28)24-2)15-4-3-14(9-18(15)31-12)30-17-5-7-25-16-10-19(32-21(16)17)23(29)26-8-6-13(27)11-26/h3-5,7,9-10,13,27H,6,8,11H2,1-2H3,(H,24,28)/t13-/m1/s1.
What are the key properties of 6-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide?
6-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide has a molecular weight of 467.57 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 59990793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).