ethyl 2-[1-[(4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)amino]cyclohexyl]acetate

C27H31N3O3S — CID 46337025

About ethyl 2-[1-[(4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)amino]cyclohexyl]acetate

ethyl 2-[1-[(4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)amino]cyclohexyl]acetate (PubChem CID 46337025) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is ethyl 2-[1-[(4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)amino]cyclohexyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[1-[(4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)amino]cyclohexyl]acetate
• PubChem CID: 46337025
• Molecular Formula: C27H31N3O3S
• Molecular Weight: 477.63 g/mol
• Exact Mass: 477.21
• IUPAC Name: ethyl 2-[1-[(4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)amino]cyclohexyl]acetate
• SMILES: CCOC(=O)CC1(NC(=O)N2Cc3ccccc3-n3cccc3C2c2cccs2)CCCCC1
• InChI: InChI=1S/C27H31N3O3S/c1-2-33-24(31)18-27(14-6-3-7-15-27)28-26(32)30-19-20-10-4-5-11-21(20)29-16-8-12-22(29)25(30)23-13-9-17-34-23/h4-5,8-13,16-17,25H,2-3,6-7,14-15,18-19H2,1H3,(H,28,32)
• InChIKey: LMDSVYCZHCIDSS-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.63
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)amino]cyclohexyl]acetate?

The IUPAC name of ethyl 2-[1-[(4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)amino]cyclohexyl]acetate (CID 46337025) is ethyl 2-[1-[(4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)amino]cyclohexyl]acetate.

What is the SMILES notation for ethyl 2-[1-[(4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)amino]cyclohexyl]acetate?

The canonical SMILES for ethyl 2-[1-[(4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)amino]cyclohexyl]acetate is CCOC(=O)CC1(NC(=O)N2Cc3ccccc3-n3cccc3C2c2cccs2)CCCCC1.

What is the InChIKey of ethyl 2-[1-[(4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)amino]cyclohexyl]acetate?

The InChIKey is LMDSVYCZHCIDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-2-33-24(31)18-27(14-6-3-7-15-27)28-26(32)30-19-20-10-4-5-11-21(20)29-16-8-12-22(29)25(30)23-13-9-17-34-23/h4-5,8-13,16-17,25H,2-3,6-7,14-15,18-19H2,1H3,(H,28,32).

What are the key properties of ethyl 2-[1-[(4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)amino]cyclohexyl]acetate?

ethyl 2-[1-[(4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)amino]cyclohexyl]acetate has a molecular weight of 477.63 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-[(4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)amino]cyclohexyl]acetate is sourced from PubChem (CID 46337025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).