ethyl 3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-3-[7-[[(3R)-3-methyl-7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl]methyl]-1-benzothiophen-5-yl]propanoate

C33H37N5O4S — CID 177273854

About ethyl 3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-3-[7-[[(3R)-3-methyl-7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl]methyl]-1-benzothiophen-5-yl]propanoate

ethyl 3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-3-[7-[[(3R)-3-methyl-7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl]methyl]-1-benzothiophen-5-yl]propanoate (PubChem CID 177273854) has the molecular formula C33H37N5O4S and a molecular weight of 599.76 g/mol. Its IUPAC name is ethyl 3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-3-[7-[[(3R)-3-methyl-7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl]methyl]-1-benzothiophen-5-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-3-[7-[[(3R)-3-methyl-7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl]methyl]-1-benzothiophen-5-yl]propanoate
• PubChem CID: 177273854
• Molecular Formula: C33H37N5O4S
• Molecular Weight: 599.76 g/mol
• Exact Mass: 599.26
• IUPAC Name: ethyl 3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-3-[7-[[(3R)-3-methyl-7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl]methyl]-1-benzothiophen-5-yl]propanoate
• SMILES: CCOC(=O)CC(c1cc(CN2Cc3[nH]c(=O)ccc3OC3(CC3)[C@H]2C)c2sccc2c1)c1ccc2c(c1C)NNN2C
• InChI: InChI=1S/C33H37N5O4S/c1-5-41-30(40)16-25(24-6-7-27-31(19(24)2)35-36-37(27)4)22-14-21-10-13-43-32(21)23(15-22)17-38-18-26-28(8-9-29(39)34-26)42-33(11-12-33)20(38)3/h6-10,13-15,20,25,35-36H,5,11-12,16-18H2,1-4H3,(H,34,39)/t20-,25?/m1/s1
• InChIKey: WCVIWAFTGZXUNB-VGOKPJQXSA-N
• XLogP: 5.58
• TPSA: 98.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.76
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-3-[7-[[(3R)-3-methyl-7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl]methyl]-1-benzothiophen-5-yl]propanoate?

The IUPAC name of ethyl 3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-3-[7-[[(3R)-3-methyl-7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl]methyl]-1-benzothiophen-5-yl]propanoate (CID 177273854) is ethyl 3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-3-[7-[[(3R)-3-methyl-7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl]methyl]-1-benzothiophen-5-yl]propanoate.

What is the SMILES notation for ethyl 3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-3-[7-[[(3R)-3-methyl-7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl]methyl]-1-benzothiophen-5-yl]propanoate?

The canonical SMILES for ethyl 3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-3-[7-[[(3R)-3-methyl-7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl]methyl]-1-benzothiophen-5-yl]propanoate is CCOC(=O)CC(c1cc(CN2Cc3[nH]c(=O)ccc3OC3(CC3)[C@H]2C)c2sccc2c1)c1ccc2c(c1C)NNN2C.

What is the InChIKey of ethyl 3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-3-[7-[[(3R)-3-methyl-7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl]methyl]-1-benzothiophen-5-yl]propanoate?

The InChIKey is WCVIWAFTGZXUNB-VGOKPJQXSA-N. The full InChI is InChI=1S/C33H37N5O4S/c1-5-41-30(40)16-25(24-6-7-27-31(19(24)2)35-36-37(27)4)22-14-21-10-13-43-32(21)23(15-22)17-38-18-26-28(8-9-29(39)34-26)42-33(11-12-33)20(38)3/h6-10,13-15,20,25,35-36H,5,11-12,16-18H2,1-4H3,(H,34,39)/t20-,25?/m1/s1.

What are the key properties of ethyl 3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-3-[7-[[(3R)-3-methyl-7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl]methyl]-1-benzothiophen-5-yl]propanoate?

ethyl 3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-3-[7-[[(3R)-3-methyl-7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl]methyl]-1-benzothiophen-5-yl]propanoate has a molecular weight of 599.76 g/mol, XLogP of 5.58, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-3-[7-[[(3R)-3-methyl-7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl]methyl]-1-benzothiophen-5-yl]propanoate is sourced from PubChem (CID 177273854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).