(3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(4R)-7-ethoxy-4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]propanoic acid

C31H35N5O6S2 — CID 170315922

About (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(4R)-7-ethoxy-4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]propanoic acid

(3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(4R)-7-ethoxy-4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]propanoic acid (PubChem CID 170315922) has the molecular formula C31H35N5O6S2 and a molecular weight of 637.78 g/mol. Its IUPAC name is (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(4R)-7-ethoxy-4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]propanoic acid.

Molecular Properties

• Compound Name: (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(4R)-7-ethoxy-4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]propanoic acid
• PubChem CID: 170315922
• Molecular Formula: C31H35N5O6S2
• Molecular Weight: 637.78 g/mol
• Exact Mass: 637.20
• IUPAC Name: (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(4R)-7-ethoxy-4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]propanoic acid
• SMILES: CCOc1ccc2c(n1)O[C@H](CC)CN(Cc1cc([C@@H](CC(=O)O)c3ccc4c(nnn4C)c3C)cc3ccsc13)S2(O)O
• InChI: InChI=1S/C31H35N5O6S2/c1-5-22-17-36(44(39,40)26-9-10-27(41-6-2)32-31(26)42-22)16-21-14-20(13-19-11-12-43-30(19)21)24(15-28(37)38)23-7-8-25-29(18(23)3)33-34-35(25)4/h7-14,22,24,39-40H,5-6,15-17H2,1-4H3,(H,37,38)/t22-,24-/m1/s1
• InChIKey: HZCYHWWHHTVWBL-ISKFKSNPSA-N
• XLogP: 6.59
• TPSA: 143.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	637.78
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(4R)-7-ethoxy-4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]propanoic acid?

The IUPAC name of (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(4R)-7-ethoxy-4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]propanoic acid (CID 170315922) is (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(4R)-7-ethoxy-4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]propanoic acid.

What is the SMILES notation for (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(4R)-7-ethoxy-4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]propanoic acid?

The canonical SMILES for (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(4R)-7-ethoxy-4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]propanoic acid is CCOc1ccc2c(n1)O[C@H](CC)CN(Cc1cc([C@@H](CC(=O)O)c3ccc4c(nnn4C)c3C)cc3ccsc13)S2(O)O.

What is the InChIKey of (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(4R)-7-ethoxy-4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]propanoic acid?

The InChIKey is HZCYHWWHHTVWBL-ISKFKSNPSA-N. The full InChI is InChI=1S/C31H35N5O6S2/c1-5-22-17-36(44(39,40)26-9-10-27(41-6-2)32-31(26)42-22)16-21-14-20(13-19-11-12-43-30(19)21)24(15-28(37)38)23-7-8-25-29(18(23)3)33-34-35(25)4/h7-14,22,24,39-40H,5-6,15-17H2,1-4H3,(H,37,38)/t22-,24-/m1/s1.

What are the key properties of (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(4R)-7-ethoxy-4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]propanoic acid?

(3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(4R)-7-ethoxy-4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]propanoic acid has a molecular weight of 637.78 g/mol, XLogP of 6.59, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(4R)-7-ethoxy-4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]propanoic acid is sourced from PubChem (CID 170315922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).