3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-2,2-dimethylpropanoic acid

C31H34N6O4S — CID 170312336

IUPAC3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-2,2-dimethylpropanoic acid
SMILESCC[C@@H]1CN(Cc2cc(C(c3cnc4c(nnn4C)c3C)C(C)(C)C(=O)O)cc3ccsc23)Cc2[nH]c(=O)ccc2O1
InChIInChI=1S/C31H34N6O4S/c1-6-21-15-37(16-23-24(41-21)7-8-25(38)33-23)14-20-12-19(11-18-9-10-42-28(18)20)26(31(3,4)30(39)40)22-13-32-29-27(17(22)2)34-35-36(29)5/h7-13,21,26H,6,14-16H2,1-5H3,(H,33,38)(H,39,40)/t21-,26?/m1/s1
InChIKeyKZEHIVBQVAANNK-OSMGYRLQSA-N
MW586.72 g/mol
LogP4.99
Rot. Bonds7

About 3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-2,2-dimethylpropanoic acid

3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-2,2-dimethylpropanoic acid (PubChem CID 170312336) has the molecular formula C31H34N6O4S and a molecular weight of 586.72 g/mol. Its IUPAC name is 3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-2,2-dimethylpropanoic acid
PubChem CID170312336
Molecular FormulaC31H34N6O4S
Molecular Weight586.72 g/mol
Exact Mass586.24
IUPAC Name3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-2,2-dimethylpropanoic acid
SMILESCC[C@@H]1CN(Cc2cc(C(c3cnc4c(nnn4C)c3C)C(C)(C)C(=O)O)cc3ccsc23)Cc2[nH]c(=O)ccc2O1
InChIInChI=1S/C31H34N6O4S/c1-6-21-15-37(16-23-24(41-21)7-8-25(38)33-23)14-20-12-19(11-18-9-10-42-28(18)20)26(31(3,4)30(39)40)22-13-32-29-27(17(22)2)34-35-36(29)5/h7-13,21,26H,6,14-16H2,1-5H3,(H,33,38)(H,39,40)/t21-,26?/m1/s1
InChIKeyKZEHIVBQVAANNK-OSMGYRLQSA-N
XLogP4.99
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.72
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-2,2-dimethylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-2,2-dimethylpropanoic acid (CID 170312336) is 3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-2,2-dimethylpropanoic acid is CC[C@@H]1CN(Cc2cc(C(c3cnc4c(nnn4C)c3C)C(C)(C)C(=O)O)cc3ccsc23)Cc2[nH]c(=O)ccc2O1.
What is the InChIKey of 3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-2,2-dimethylpropanoic acid?
The InChIKey is KZEHIVBQVAANNK-OSMGYRLQSA-N. The full InChI is InChI=1S/C31H34N6O4S/c1-6-21-15-37(16-23-24(41-21)7-8-25(38)33-23)14-20-12-19(11-18-9-10-42-28(18)20)26(31(3,4)30(39)40)22-13-32-29-27(17(22)2)34-35-36(29)5/h7-13,21,26H,6,14-16H2,1-5H3,(H,33,38)(H,39,40)/t21-,26?/m1/s1.
What are the key properties of 3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-2,2-dimethylpropanoic acid?
3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-2,2-dimethylpropanoic acid has a molecular weight of 586.72 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 170312336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).