6-[2-[(3S,4R)-3,4-dimethoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide

C25H25N3O5S2 — CID 59990779

IUPAC6-[2-[(3S,4R)-3,4-dimethoxypyrrolidine-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)N5C[C@H](OC)[C@H](OC)C5)sc34)ccc12
InChIInChI=1S/C25H25N3O5S2/c1-13-22(24(29)26-2)15-6-5-14(9-20(15)34-13)33-17-7-8-27-16-10-21(35-23(16)17)25(30)28-11-18(31-3)19(12-28)32-4/h5-10,18-19H,11-12H2,1-4H3,(H,26,29)/t18-,19+
InChIKeyVLFOHLJXDWYYQA-KDURUIRLSA-N
MW511.63 g/mol
LogP4.46
Rot. Bonds6

About 6-[2-[(3S,4R)-3,4-dimethoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide

6-[2-[(3S,4R)-3,4-dimethoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide (PubChem CID 59990779) has the molecular formula C25H25N3O5S2 and a molecular weight of 511.63 g/mol. Its IUPAC name is 6-[2-[(3S,4R)-3,4-dimethoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-[2-[(3S,4R)-3,4-dimethoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide
PubChem CID59990779
Molecular FormulaC25H25N3O5S2
Molecular Weight511.63 g/mol
Exact Mass511.12
IUPAC Name6-[2-[(3S,4R)-3,4-dimethoxypyrrolidine-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)N5C[C@H](OC)[C@H](OC)C5)sc34)ccc12
InChIInChI=1S/C25H25N3O5S2/c1-13-22(24(29)26-2)15-6-5-14(9-20(15)34-13)33-17-7-8-27-16-10-21(35-23(16)17)25(30)28-11-18(31-3)19(12-28)32-4/h5-10,18-19H,11-12H2,1-4H3,(H,26,29)/t18-,19+
InChIKeyVLFOHLJXDWYYQA-KDURUIRLSA-N
XLogP4.46
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[2-[(3S,4R)-3,4-dimethoxypyrrolidine-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-[(3S,4R)-3,4-dimethoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-[2-[(3S,4R)-3,4-dimethoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide (CID 59990779) is 6-[2-[(3S,4R)-3,4-dimethoxypyrrolidine-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-[(3S,4R)-3,4-dimethoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-[2-[(3S,4R)-3,4-dimethoxypyrrolidine-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)N5C[C@H](OC)[C@H](OC)C5)sc34)ccc12.
What is the InChIKey of 6-[2-[(3S,4R)-3,4-dimethoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide?
The InChIKey is VLFOHLJXDWYYQA-KDURUIRLSA-N. The full InChI is InChI=1S/C25H25N3O5S2/c1-13-22(24(29)26-2)15-6-5-14(9-20(15)34-13)33-17-7-8-27-16-10-21(35-23(16)17)25(30)28-11-18(31-3)19(12-28)32-4/h5-10,18-19H,11-12H2,1-4H3,(H,26,29)/t18-,19+.
What are the key properties of 6-[2-[(3S,4R)-3,4-dimethoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide?
6-[2-[(3S,4R)-3,4-dimethoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide has a molecular weight of 511.63 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3S,4R)-3,4-dimethoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 59990779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).