ethyl (3R)-3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate

C32H32ClFN4O5S2 — CID 169261913

IUPACethyl (3R)-3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
SMILESCCOC(=O)C[C@H](c1cc(CN2C[C@@H](CC)Oc3cc(F)c(Cl)cc3S2(=O)=O)c2sccc2c1)c1ccc2c(nnn2C)c1C
InChIInChI=1S/C32H32ClFN4O5S2/c1-5-22-17-38(45(40,41)29-14-25(33)26(34)15-28(29)43-22)16-21-12-20(11-19-9-10-44-32(19)21)24(13-30(39)42-6-2)23-7-8-27-31(18(23)3)35-36-37(27)4/h7-12,14-15,22,24H,5-6,13,16-17H2,1-4H3/t22-,24-/m1/s1
InChIKeyWNAMFJOOUHFHHO-ISKFKSNPSA-N
MW671.22 g/mol
LogP6.73
Rot. Bonds8

About ethyl (3R)-3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate

ethyl (3R)-3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate (PubChem CID 169261913) has the molecular formula C32H32ClFN4O5S2 and a molecular weight of 671.22 g/mol. Its IUPAC name is ethyl (3R)-3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
PubChem CID169261913
Molecular FormulaC32H32ClFN4O5S2
Molecular Weight671.22 g/mol
Exact Mass670.15
IUPAC Nameethyl (3R)-3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
SMILESCCOC(=O)C[C@H](c1cc(CN2C[C@@H](CC)Oc3cc(F)c(Cl)cc3S2(=O)=O)c2sccc2c1)c1ccc2c(nnn2C)c1C
InChIInChI=1S/C32H32ClFN4O5S2/c1-5-22-17-38(45(40,41)29-14-25(33)26(34)15-28(29)43-22)16-21-12-20(11-19-9-10-44-32(19)21)24(13-30(39)42-6-2)23-7-8-27-31(18(23)3)35-36-37(27)4/h7-12,14-15,22,24H,5-6,13,16-17H2,1-4H3/t22-,24-/m1/s1
InChIKeyWNAMFJOOUHFHHO-ISKFKSNPSA-N
XLogP6.73
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.22
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (3R)-3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate?
The IUPAC name of ethyl (3R)-3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate (CID 169261913) is ethyl (3R)-3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate.
What is the SMILES notation for ethyl (3R)-3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate?
The canonical SMILES for ethyl (3R)-3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate is CCOC(=O)C[C@H](c1cc(CN2C[C@@H](CC)Oc3cc(F)c(Cl)cc3S2(=O)=O)c2sccc2c1)c1ccc2c(nnn2C)c1C.
What is the InChIKey of ethyl (3R)-3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate?
The InChIKey is WNAMFJOOUHFHHO-ISKFKSNPSA-N. The full InChI is InChI=1S/C32H32ClFN4O5S2/c1-5-22-17-38(45(40,41)29-14-25(33)26(34)15-28(29)43-22)16-21-12-20(11-19-9-10-44-32(19)21)24(13-30(39)42-6-2)23-7-8-27-31(18(23)3)35-36-37(27)4/h7-12,14-15,22,24H,5-6,13,16-17H2,1-4H3/t22-,24-/m1/s1.
What are the key properties of ethyl (3R)-3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate?
ethyl (3R)-3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate has a molecular weight of 671.22 g/mol, XLogP of 6.73, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate is sourced from PubChem (CID 169261913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).