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

C25H24N2O5S2 — CID 20767769

IUPACmethyl 6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylate
SMILESCOC[C@@H]1CCCN1C(=O)c1cc2nccc(Oc3ccc4c(C(=O)OC)c(C)sc4c3)c2s1
InChIInChI=1S/C25H24N2O5S2/c1-14-22(25(29)31-3)17-7-6-16(11-20(17)33-14)32-19-8-9-26-18-12-21(34-23(18)19)24(28)27-10-4-5-15(27)13-30-2/h6-9,11-12,15H,4-5,10,13H2,1-3H3/t15-/m0/s1
InChIKeyBGVDLUMJVUUXFO-HNNXBMFYSA-N
MW496.61 g/mol
LogP5.65
Rot. Bonds6

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

methyl 6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylate (PubChem CID 20767769) has the molecular formula C25H24N2O5S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is methyl 6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylate
PubChem CID20767769
Molecular FormulaC25H24N2O5S2
Molecular Weight496.61 g/mol
Exact Mass496.11
IUPAC Namemethyl 6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylate
SMILESCOC[C@@H]1CCCN1C(=O)c1cc2nccc(Oc3ccc4c(C(=O)OC)c(C)sc4c3)c2s1
InChIInChI=1S/C25H24N2O5S2/c1-14-22(25(29)31-3)17-7-6-16(11-20(17)33-14)32-19-8-9-26-18-12-21(34-23(18)19)24(28)27-10-4-5-15(27)13-30-2/h6-9,11-12,15H,4-5,10,13H2,1-3H3/t15-/m0/s1
InChIKeyBGVDLUMJVUUXFO-HNNXBMFYSA-N
XLogP5.65
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylate (CID 20767769) is methyl 6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylate is COC[C@@H]1CCCN1C(=O)c1cc2nccc(Oc3ccc4c(C(=O)OC)c(C)sc4c3)c2s1.
What is the InChIKey of methyl 6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylate?
The InChIKey is BGVDLUMJVUUXFO-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H24N2O5S2/c1-14-22(25(29)31-3)17-7-6-16(11-20(17)33-14)32-19-8-9-26-18-12-21(34-23(18)19)24(28)27-10-4-5-15(27)13-30-2/h6-9,11-12,15H,4-5,10,13H2,1-3H3/t15-/m0/s1.
What are the key properties of methyl 6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylate?
methyl 6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylate has a molecular weight of 496.61 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 20767769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).