methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-9,9-dioxo-3,5,7,8-tetrahydro-2H-thieno[3,2-h][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate

C35H42N4O5S — CID 155730578

About methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-9,9-dioxo-3,5,7,8-tetrahydro-2H-thieno[3,2-h][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate

methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-9,9-dioxo-3,5,7,8-tetrahydro-2H-thieno[3,2-h][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate (PubChem CID 155730578) has the molecular formula C35H42N4O5S and a molecular weight of 630.81 g/mol. Its IUPAC name is methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-9,9-dioxo-3,5,7,8-tetrahydro-2H-thieno[3,2-h][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-9,9-dioxo-3,5,7,8-tetrahydro-2H-thieno[3,2-h][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate
• PubChem CID: 155730578
• Molecular Formula: C35H42N4O5S
• Molecular Weight: 630.81 g/mol
• Exact Mass: 630.29
• IUPAC Name: methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-9,9-dioxo-3,5,7,8-tetrahydro-2H-thieno[3,2-h][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate
• SMILES: CC[C@@H]1CN(Cc2cc(C(c3ccc4c(nnn4C)c3C)C(C)(C)C(=O)OC)ccc2C)Cc2cc3c(cc2O1)S(=O)(=O)CC3
• InChI: InChI=1S/C35H42N4O5S/c1-8-27-20-39(19-26-15-23-13-14-45(41,42)31(23)17-30(26)44-27)18-25-16-24(10-9-21(25)2)32(35(4,5)34(40)43-7)28-11-12-29-33(22(28)3)36-37-38(29)6/h9-12,15-17,27,32H,8,13-14,18-20H2,1-7H3/t27-,32?/m1/s1
• InChIKey: XLWLYKMOVIZVRY-XIDOUCRZSA-N
• XLogP: 5.42
• TPSA: 103.62 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.81
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-9,9-dioxo-3,5,7,8-tetrahydro-2H-thieno[3,2-h][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate?

The IUPAC name of methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-9,9-dioxo-3,5,7,8-tetrahydro-2H-thieno[3,2-h][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate (CID 155730578) is methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-9,9-dioxo-3,5,7,8-tetrahydro-2H-thieno[3,2-h][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate.

What is the SMILES notation for methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-9,9-dioxo-3,5,7,8-tetrahydro-2H-thieno[3,2-h][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate?

The canonical SMILES for methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-9,9-dioxo-3,5,7,8-tetrahydro-2H-thieno[3,2-h][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate is CC[C@@H]1CN(Cc2cc(C(c3ccc4c(nnn4C)c3C)C(C)(C)C(=O)OC)ccc2C)Cc2cc3c(cc2O1)S(=O)(=O)CC3.

What is the InChIKey of methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-9,9-dioxo-3,5,7,8-tetrahydro-2H-thieno[3,2-h][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate?

The InChIKey is XLWLYKMOVIZVRY-XIDOUCRZSA-N. The full InChI is InChI=1S/C35H42N4O5S/c1-8-27-20-39(19-26-15-23-13-14-45(41,42)31(23)17-30(26)44-27)18-25-16-24(10-9-21(25)2)32(35(4,5)34(40)43-7)28-11-12-29-33(22(28)3)36-37-38(29)6/h9-12,15-17,27,32H,8,13-14,18-20H2,1-7H3/t27-,32?/m1/s1.

What are the key properties of methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-9,9-dioxo-3,5,7,8-tetrahydro-2H-thieno[3,2-h][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate?

methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-9,9-dioxo-3,5,7,8-tetrahydro-2H-thieno[3,2-h][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate has a molecular weight of 630.81 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-9,9-dioxo-3,5,7,8-tetrahydro-2H-thieno[3,2-h][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 155730578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).