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

C29H35F3N4O5S — CID 123704296

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

ethyl 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate (PubChem CID 123704296) has the molecular formula C29H35F3N4O5S and a molecular weight of 608.68 g/mol. Its IUPAC name is ethyl 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate.

Molecular Properties

• Compound Name: ethyl 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate
• PubChem CID: 123704296
• Molecular Formula: C29H35F3N4O5S
• Molecular Weight: 608.68 g/mol
• Exact Mass: 608.23
• IUPAC Name: ethyl 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate
• SMILES: CCOC(=O)CC(CCc1cn(CC)nn1)c1ccc(C(F)(F)F)c(CN2CC(CC)Oc3ccccc3S2(=O)=O)c1
• InChI: InChI=1S/C29H35F3N4O5S/c1-4-24-19-36(42(38,39)27-10-8-7-9-26(27)41-24)17-22-15-20(12-14-25(22)29(30,31)32)21(16-28(37)40-6-3)11-13-23-18-35(5-2)34-33-23/h7-10,12,14-15,18,21,24H,4-6,11,13,16-17,19H2,1-3H3
• InChIKey: HCPZBAVVKOXNHI-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 103.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.68
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate?

The IUPAC name of ethyl 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate (CID 123704296) is ethyl 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate.

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

The canonical SMILES for ethyl 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate is CCOC(=O)CC(CCc1cn(CC)nn1)c1ccc(C(F)(F)F)c(CN2CC(CC)Oc3ccccc3S2(=O)=O)c1.

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

The InChIKey is HCPZBAVVKOXNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N4O5S/c1-4-24-19-36(42(38,39)27-10-8-7-9-26(27)41-24)17-22-15-20(12-14-25(22)29(30,31)32)21(16-28(37)40-6-3)11-13-23-18-35(5-2)34-33-23/h7-10,12,14-15,18,21,24H,4-6,11,13,16-17,19H2,1-3H3.

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

ethyl 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate has a molecular weight of 608.68 g/mol, XLogP of 5.35, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate is sourced from PubChem (CID 123704296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).