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

C26H27N3O4S2 — CID 59990807

IUPAC2-ethyl-6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N-methyl-1-benzothiophene-3-carboxamide
SMILESCCc1sc2cc(Oc3ccnc4cc(C(=O)N5CCC[C@H]5COC)sc34)ccc2c1C(=O)NC
InChIInChI=1S/C26H27N3O4S2/c1-4-20-23(25(30)27-2)17-8-7-16(12-21(17)34-20)33-19-9-10-28-18-13-22(35-24(18)19)26(31)29-11-5-6-15(29)14-32-3/h7-10,12-13,15H,4-6,11,14H2,1-3H3,(H,27,30)/t15-/m0/s1
InChIKeyAZXPZUUUCHBBND-HNNXBMFYSA-N
MW509.65 g/mol
LogP5.48
Rot. Bonds7

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

2-ethyl-6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N-methyl-1-benzothiophene-3-carboxamide (PubChem CID 59990807) has the molecular formula C26H27N3O4S2 and a molecular weight of 509.65 g/mol. Its IUPAC name is 2-ethyl-6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N-methyl-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-ethyl-6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N-methyl-1-benzothiophene-3-carboxamide
PubChem CID59990807
Molecular FormulaC26H27N3O4S2
Molecular Weight509.65 g/mol
Exact Mass509.14
IUPAC Name2-ethyl-6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N-methyl-1-benzothiophene-3-carboxamide
SMILESCCc1sc2cc(Oc3ccnc4cc(C(=O)N5CCC[C@H]5COC)sc34)ccc2c1C(=O)NC
InChIInChI=1S/C26H27N3O4S2/c1-4-20-23(25(30)27-2)17-8-7-16(12-21(17)34-20)33-19-9-10-28-18-13-22(35-24(18)19)26(31)29-11-5-6-15(29)14-32-3/h7-10,12-13,15H,4-6,11,14H2,1-3H3,(H,27,30)/t15-/m0/s1
InChIKeyAZXPZUUUCHBBND-HNNXBMFYSA-N
XLogP5.48
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N-methyl-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-ethyl-6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N-methyl-1-benzothiophene-3-carboxamide (CID 59990807) is 2-ethyl-6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N-methyl-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-ethyl-6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N-methyl-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-ethyl-6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N-methyl-1-benzothiophene-3-carboxamide is CCc1sc2cc(Oc3ccnc4cc(C(=O)N5CCC[C@H]5COC)sc34)ccc2c1C(=O)NC.
What is the InChIKey of 2-ethyl-6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N-methyl-1-benzothiophene-3-carboxamide?
The InChIKey is AZXPZUUUCHBBND-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H27N3O4S2/c1-4-20-23(25(30)27-2)17-8-7-16(12-21(17)34-20)33-19-9-10-28-18-13-22(35-24(18)19)26(31)29-11-5-6-15(29)14-32-3/h7-10,12-13,15H,4-6,11,14H2,1-3H3,(H,27,30)/t15-/m0/s1.
What are the key properties of 2-ethyl-6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N-methyl-1-benzothiophene-3-carboxamide?
2-ethyl-6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N-methyl-1-benzothiophene-3-carboxamide has a molecular weight of 509.65 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N-methyl-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 59990807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).