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

C28H36N4O5S — CID 118188866

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pentanoate
SMILESCCOC(=O)CC(CCc1cn(CC)nn1)c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1
InChIInChI=1S/C28H36N4O5S/c1-5-31-19-25(29-30-31)14-13-23(16-28(33)36-6-2)22-12-11-20(3)24(15-22)18-32-17-21(4)37-26-9-7-8-10-27(26)38(32,34)35/h7-12,15,19,21,23H,5-6,13-14,16-18H2,1-4H3/t21-,23?/m1/s1
InChIKeyIDZQRORHMNNJBU-FKHAVUOCSA-N
MW540.69 g/mol
LogP4.25
Rot. Bonds10

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

Ethyl 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pentanoate (PubChem CID 118188866) has the molecular formula C28H36N4O5S and a molecular weight of 540.69 g/mol. Its IUPAC name is ethyl 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pentanoate.

Molecular Properties

Compound NameEthyl 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pentanoate
PubChem CID118188866
Molecular FormulaC28H36N4O5S
Molecular Weight540.69 g/mol
Exact Mass540.24
IUPAC Nameethyl 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pentanoate
SMILESCCOC(=O)CC(CCc1cn(CC)nn1)c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1
InChIInChI=1S/C28H36N4O5S/c1-5-31-19-25(29-30-31)14-13-23(16-28(33)36-6-2)22-12-11-20(3)24(15-22)18-32-17-21(4)37-26-9-7-8-10-27(26)38(32,34)35/h7-12,15,19,21,23H,5-6,13-14,16-18H2,1-4H3/t21-,23?/m1/s1
InChIKeyIDZQRORHMNNJBU-FKHAVUOCSA-N
XLogP4.25
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.69
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze Ethyl 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of Ethyl 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pentanoate?
The IUPAC name of Ethyl 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pentanoate (CID 118188866) is ethyl 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pentanoate.
What is the SMILES notation for Ethyl 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pentanoate?
The canonical SMILES for Ethyl 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pentanoate is CCOC(=O)CC(CCc1cn(CC)nn1)c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1.
What is the InChIKey of Ethyl 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pentanoate?
The InChIKey is IDZQRORHMNNJBU-FKHAVUOCSA-N. The full InChI is InChI=1S/C28H36N4O5S/c1-5-31-19-25(29-30-31)14-13-23(16-28(33)36-6-2)22-12-11-20(3)24(15-22)18-32-17-21(4)37-26-9-7-8-10-27(26)38(32,34)35/h7-12,15,19,21,23H,5-6,13-14,16-18H2,1-4H3/t21-,23?/m1/s1.
What are the key properties of Ethyl 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pentanoate?
Ethyl 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pentanoate has a molecular weight of 540.69 g/mol, XLogP of 4.25, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pentanoate is sourced from PubChem (CID 118188866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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