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

C29H37FN4O4S — CID 122662498

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

ethyl 5-(1-ethyltriazol-4-yl)-3-[4-(fluoromethyl)-3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]phenyl]pentanoate (PubChem CID 122662498) 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-[4-(fluoromethyl)-3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]phenyl]pentanoate.

Molecular Properties

• Compound Name: ethyl 5-(1-ethyltriazol-4-yl)-3-[4-(fluoromethyl)-3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]phenyl]pentanoate
• PubChem CID: 122662498
• Molecular Formula: C29H37FN4O4S
• Molecular Weight: 556.70 g/mol
• Exact Mass: 556.25
• IUPAC Name: ethyl 5-(1-ethyltriazol-4-yl)-3-[4-(fluoromethyl)-3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]phenyl]pentanoate
• SMILES: CCOC(=O)CC(CCc1cn(CC)nn1)c1ccc(CF)c(CN2CC(C)Cc3ccccc3S2(=O)=O)c1
• InChI: InChI=1S/C29H37FN4O4S/c1-4-33-20-27(31-32-33)13-12-23(16-29(35)38-5-2)22-10-11-25(17-30)26(15-22)19-34-18-21(3)14-24-8-6-7-9-28(24)39(34,36)37/h6-11,15,20-21,23H,4-5,12-14,16-19H2,1-3H3
• InChIKey: JADOWTRXNRBJHY-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 94.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.70
LogP ≤ 5	4.82
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-[4-(fluoromethyl)-3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]phenyl]pentanoate?

The IUPAC name of ethyl 5-(1-ethyltriazol-4-yl)-3-[4-(fluoromethyl)-3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]phenyl]pentanoate (CID 122662498) is ethyl 5-(1-ethyltriazol-4-yl)-3-[4-(fluoromethyl)-3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]phenyl]pentanoate.

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

The canonical SMILES for ethyl 5-(1-ethyltriazol-4-yl)-3-[4-(fluoromethyl)-3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]phenyl]pentanoate is CCOC(=O)CC(CCc1cn(CC)nn1)c1ccc(CF)c(CN2CC(C)Cc3ccccc3S2(=O)=O)c1.

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

The InChIKey is JADOWTRXNRBJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN4O4S/c1-4-33-20-27(31-32-33)13-12-23(16-29(35)38-5-2)22-10-11-25(17-30)26(15-22)19-34-18-21(3)14-24-8-6-7-9-28(24)39(34,36)37/h6-11,15,20-21,23H,4-5,12-14,16-19H2,1-3H3.

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

ethyl 5-(1-ethyltriazol-4-yl)-3-[4-(fluoromethyl)-3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]phenyl]pentanoate has a molecular weight of 556.70 g/mol, XLogP of 4.82, 11 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-[4-(fluoromethyl)-3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]phenyl]pentanoate is sourced from PubChem (CID 122662498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).