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

C24H23N3O4S2 — CID 59990783

IUPAC6-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-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)N5CCC[C@H]5CO)sc34)ccc12
InChIInChI=1S/C24H23N3O4S2/c1-13-21(23(29)25-2)16-6-5-15(10-19(16)32-13)31-18-7-8-26-17-11-20(33-22(17)18)24(30)27-9-3-4-14(27)12-28/h5-8,10-11,14,28H,3-4,9,12H2,1-2H3,(H,25,29)/t14-/m0/s1
InChIKeyBWBGNAWDQPVAFL-AWEZNQCLSA-N
MW481.60 g/mol
LogP4.57
Rot. Bonds5

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

6-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide (PubChem CID 59990783) has the molecular formula C24H23N3O4S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 6-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide
PubChem CID59990783
Molecular FormulaC24H23N3O4S2
Molecular Weight481.60 g/mol
Exact Mass481.11
IUPAC Name6-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-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)N5CCC[C@H]5CO)sc34)ccc12
InChIInChI=1S/C24H23N3O4S2/c1-13-21(23(29)25-2)16-6-5-15(10-19(16)32-13)31-18-7-8-26-17-11-20(33-22(17)18)24(30)27-9-3-4-14(27)12-28/h5-8,10-11,14,28H,3-4,9,12H2,1-2H3,(H,25,29)/t14-/m0/s1
InChIKeyBWBGNAWDQPVAFL-AWEZNQCLSA-N
XLogP4.57
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide (CID 59990783) is 6-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-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-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-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)N5CCC[C@H]5CO)sc34)ccc12.
What is the InChIKey of 6-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide?
The InChIKey is BWBGNAWDQPVAFL-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H23N3O4S2/c1-13-21(23(29)25-2)16-6-5-15(10-19(16)32-13)31-18-7-8-26-17-11-20(33-22(17)18)24(30)27-9-3-4-14(27)12-28/h5-8,10-11,14,28H,3-4,9,12H2,1-2H3,(H,25,29)/t14-/m0/s1.
What are the key properties of 6-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide?
6-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide has a molecular weight of 481.60 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 59990783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).