ethyl 5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoate

C29H37FN4O4S — CID 118188856

About ethyl 5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoate

ethyl 5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoate (PubChem CID 118188856) has the molecular formula C29H37FN4O4S and a molecular weight of 556.70 g/mol. Its IUPAC name is ethyl 5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoate.

Molecular Properties

• Compound Name: ethyl 5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoate
• PubChem CID: 118188856
• Molecular Formula: C29H37FN4O4S
• Molecular Weight: 556.70 g/mol
• Exact Mass: 556.25
• IUPAC Name: ethyl 5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoate
• SMILES: CCOC(=O)CC(CCc1cn(CC)nn1)c1ccc(C)c(CN2CC(C)Cc3ccc(F)cc3S2(=O)=O)c1
• InChI: InChI=1S/C29H37FN4O4S/c1-5-33-19-27(31-32-33)12-10-23(15-29(35)38-6-2)22-8-7-21(4)25(14-22)18-34-17-20(3)13-24-9-11-26(30)16-28(24)39(34,36)37/h7-9,11,14,16,19-20,23H,5-6,10,12-13,15,17-18H2,1-4H3
• InChIKey: AIEUDJKADVLJJQ-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 94.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.70
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoate?

The IUPAC name of ethyl 5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoate (CID 118188856) is ethyl 5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoate.

What is the SMILES notation for ethyl 5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoate?

The canonical SMILES for ethyl 5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoate is CCOC(=O)CC(CCc1cn(CC)nn1)c1ccc(C)c(CN2CC(C)Cc3ccc(F)cc3S2(=O)=O)c1.

What is the InChIKey of ethyl 5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoate?

The InChIKey is AIEUDJKADVLJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN4O4S/c1-5-33-19-27(31-32-33)12-10-23(15-29(35)38-6-2)22-8-7-21(4)25(14-22)18-34-17-20(3)13-24-9-11-26(30)16-28(24)39(34,36)37/h7-9,11,14,16,19-20,23H,5-6,10,12-13,15,17-18H2,1-4H3.

What are the key properties of ethyl 5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoate?

ethyl 5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoate has a molecular weight of 556.70 g/mol, XLogP of 4.80, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoate is sourced from PubChem (CID 118188856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).