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

C29H35F3N4O4S — CID 118188830

IUPACethyl 5-(1-ethyltriazol-4-yl)-3-[3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]pentanoate
SMILESCCOC(=O)CC(CCc1cn(CC)nn1)c1ccc(C(F)(F)F)c(CN2CC(C)Cc3ccccc3S2(=O)=O)c1
InChIInChI=1S/C29H35F3N4O4S/c1-4-35-19-25(33-34-35)12-10-22(16-28(37)40-5-2)21-11-13-26(29(30,31)32)24(15-21)18-36-17-20(3)14-23-8-6-7-9-27(23)41(36,38)39/h6-9,11,13,15,19-20,22H,4-5,10,12,14,16-18H2,1-3H3
InChIKeyUJRDOUVUCYIWTJ-UHFFFAOYSA-N
MW592.68 g/mol
LogP5.37
Rot. Bonds10

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

ethyl 5-(1-ethyltriazol-4-yl)-3-[3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]pentanoate (PubChem CID 118188830) has the molecular formula C29H35F3N4O4S and a molecular weight of 592.68 g/mol. Its IUPAC name is ethyl 5-(1-ethyltriazol-4-yl)-3-[3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]pentanoate.

Molecular Properties

Compound Nameethyl 5-(1-ethyltriazol-4-yl)-3-[3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]pentanoate
PubChem CID118188830
Molecular FormulaC29H35F3N4O4S
Molecular Weight592.68 g/mol
Exact Mass592.23
IUPAC Nameethyl 5-(1-ethyltriazol-4-yl)-3-[3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]pentanoate
SMILESCCOC(=O)CC(CCc1cn(CC)nn1)c1ccc(C(F)(F)F)c(CN2CC(C)Cc3ccccc3S2(=O)=O)c1
InChIInChI=1S/C29H35F3N4O4S/c1-4-35-19-25(33-34-35)12-10-22(16-28(37)40-5-2)21-11-13-26(29(30,31)32)24(15-21)18-36-17-20(3)14-23-8-6-7-9-27(23)41(36,38)39/h6-9,11,13,15,19-20,22H,4-5,10,12,14,16-18H2,1-3H3
InChIKeyUJRDOUVUCYIWTJ-UHFFFAOYSA-N
XLogP5.37
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.68
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-ethyltriazol-4-yl)-3-[3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]pentanoate?
The IUPAC name of ethyl 5-(1-ethyltriazol-4-yl)-3-[3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]pentanoate (CID 118188830) is ethyl 5-(1-ethyltriazol-4-yl)-3-[3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]pentanoate.
What is the SMILES notation for ethyl 5-(1-ethyltriazol-4-yl)-3-[3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]pentanoate?
The canonical SMILES for ethyl 5-(1-ethyltriazol-4-yl)-3-[3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]pentanoate is CCOC(=O)CC(CCc1cn(CC)nn1)c1ccc(C(F)(F)F)c(CN2CC(C)Cc3ccccc3S2(=O)=O)c1.
What is the InChIKey of ethyl 5-(1-ethyltriazol-4-yl)-3-[3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]pentanoate?
The InChIKey is UJRDOUVUCYIWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N4O4S/c1-4-35-19-25(33-34-35)12-10-22(16-28(37)40-5-2)21-11-13-26(29(30,31)32)24(15-21)18-36-17-20(3)14-23-8-6-7-9-27(23)41(36,38)39/h6-9,11,13,15,19-20,22H,4-5,10,12,14,16-18H2,1-3H3.
What are the key properties of ethyl 5-(1-ethyltriazol-4-yl)-3-[3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]pentanoate?
ethyl 5-(1-ethyltriazol-4-yl)-3-[3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]pentanoate has a molecular weight of 592.68 g/mol, XLogP of 5.37, 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-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]pentanoate is sourced from PubChem (CID 118188830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).