ethyl 3-(7-methoxy-1,3-dimethyl-2H-benzotriazol-5-yl)-3-[7-methyl-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-2,3-dihydro-1H-inden-4-yl]propanoate

C35H41F3N4O5S — CID 163733234

IUPACethyl 3-(7-methoxy-1,3-dimethyl-2H-benzotriazol-5-yl)-3-[7-methyl-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-2,3-dihydro-1H-inden-4-yl]propanoate
SMILESCCOC(=O)CC(c1cc(OC)c2c(c1)N(C)NN2C)c1ccc(C)c2c1CCC2N1C[C@@H](C)Cc2ccc(C(F)(F)F)cc2S1(=O)=O
InChIInChI=1S/C35H41F3N4O5S/c1-7-47-32(43)18-27(23-15-29-34(30(16-23)46-6)41(5)39-40(29)4)25-11-8-21(3)33-26(25)12-13-28(33)42-19-20(2)14-22-9-10-24(35(36,37)38)17-31(22)48(42,44)45/h8-11,15-17,20,27-28,39H,7,12-14,18-19H2,1-6H3/t20-,27?,28?/m0/s1
InChIKeyLBKAVYARSCANGK-FMJDMSIASA-N
MW686.80 g/mol
LogP6.28
Rot. Bonds7

About ethyl 3-(7-methoxy-1,3-dimethyl-2H-benzotriazol-5-yl)-3-[7-methyl-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-2,3-dihydro-1H-inden-4-yl]propanoate

ethyl 3-(7-methoxy-1,3-dimethyl-2H-benzotriazol-5-yl)-3-[7-methyl-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-2,3-dihydro-1H-inden-4-yl]propanoate (PubChem CID 163733234) has the molecular formula C35H41F3N4O5S and a molecular weight of 686.80 g/mol. Its IUPAC name is ethyl 3-(7-methoxy-1,3-dimethyl-2H-benzotriazol-5-yl)-3-[7-methyl-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-2,3-dihydro-1H-inden-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-(7-methoxy-1,3-dimethyl-2H-benzotriazol-5-yl)-3-[7-methyl-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-2,3-dihydro-1H-inden-4-yl]propanoate
PubChem CID163733234
Molecular FormulaC35H41F3N4O5S
Molecular Weight686.80 g/mol
Exact Mass686.27
IUPAC Nameethyl 3-(7-methoxy-1,3-dimethyl-2H-benzotriazol-5-yl)-3-[7-methyl-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-2,3-dihydro-1H-inden-4-yl]propanoate
SMILESCCOC(=O)CC(c1cc(OC)c2c(c1)N(C)NN2C)c1ccc(C)c2c1CCC2N1C[C@@H](C)Cc2ccc(C(F)(F)F)cc2S1(=O)=O
InChIInChI=1S/C35H41F3N4O5S/c1-7-47-32(43)18-27(23-15-29-34(30(16-23)46-6)41(5)39-40(29)4)25-11-8-21(3)33-26(25)12-13-28(33)42-19-20(2)14-22-9-10-24(35(36,37)38)17-31(22)48(42,44)45/h8-11,15-17,20,27-28,39H,7,12-14,18-19H2,1-6H3/t20-,27?,28?/m0/s1
InChIKeyLBKAVYARSCANGK-FMJDMSIASA-N
XLogP6.28
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.80
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 3-(7-methoxy-1,3-dimethyl-2H-benzotriazol-5-yl)-3-[7-methyl-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-2,3-dihydro-1H-inden-4-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(7-methoxy-1,3-dimethyl-2H-benzotriazol-5-yl)-3-[7-methyl-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-2,3-dihydro-1H-inden-4-yl]propanoate?
The IUPAC name of ethyl 3-(7-methoxy-1,3-dimethyl-2H-benzotriazol-5-yl)-3-[7-methyl-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-2,3-dihydro-1H-inden-4-yl]propanoate (CID 163733234) is ethyl 3-(7-methoxy-1,3-dimethyl-2H-benzotriazol-5-yl)-3-[7-methyl-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-2,3-dihydro-1H-inden-4-yl]propanoate.
What is the SMILES notation for ethyl 3-(7-methoxy-1,3-dimethyl-2H-benzotriazol-5-yl)-3-[7-methyl-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-2,3-dihydro-1H-inden-4-yl]propanoate?
The canonical SMILES for ethyl 3-(7-methoxy-1,3-dimethyl-2H-benzotriazol-5-yl)-3-[7-methyl-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-2,3-dihydro-1H-inden-4-yl]propanoate is CCOC(=O)CC(c1cc(OC)c2c(c1)N(C)NN2C)c1ccc(C)c2c1CCC2N1C[C@@H](C)Cc2ccc(C(F)(F)F)cc2S1(=O)=O.
What is the InChIKey of ethyl 3-(7-methoxy-1,3-dimethyl-2H-benzotriazol-5-yl)-3-[7-methyl-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-2,3-dihydro-1H-inden-4-yl]propanoate?
The InChIKey is LBKAVYARSCANGK-FMJDMSIASA-N. The full InChI is InChI=1S/C35H41F3N4O5S/c1-7-47-32(43)18-27(23-15-29-34(30(16-23)46-6)41(5)39-40(29)4)25-11-8-21(3)33-26(25)12-13-28(33)42-19-20(2)14-22-9-10-24(35(36,37)38)17-31(22)48(42,44)45/h8-11,15-17,20,27-28,39H,7,12-14,18-19H2,1-6H3/t20-,27?,28?/m0/s1.
What are the key properties of ethyl 3-(7-methoxy-1,3-dimethyl-2H-benzotriazol-5-yl)-3-[7-methyl-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-2,3-dihydro-1H-inden-4-yl]propanoate?
ethyl 3-(7-methoxy-1,3-dimethyl-2H-benzotriazol-5-yl)-3-[7-methyl-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-2,3-dihydro-1H-inden-4-yl]propanoate has a molecular weight of 686.80 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(7-methoxy-1,3-dimethyl-2H-benzotriazol-5-yl)-3-[7-methyl-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-2,3-dihydro-1H-inden-4-yl]propanoate is sourced from PubChem (CID 163733234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).