ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(7-cyano-1,4-dimethylbenzotriazol-5-yl)propanoate

C32H31ClN6O5S2 — CID 169261623

IUPACethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(7-cyano-1,4-dimethylbenzotriazol-5-yl)propanoate
SMILESCCOC(=O)CC(c1cc(CN2C[C@@H](CC)Oc3ncc(Cl)cc3S2(=O)=O)c2sccc2c1)c1cc(C#N)c2c(nnn2C)c1C
InChIInChI=1S/C32H31ClN6O5S2/c1-5-24-17-39(46(41,42)27-12-23(33)15-35-32(27)44-24)16-22-10-20(9-19-7-8-45-31(19)22)26(13-28(40)43-6-2)25-11-21(14-34)30-29(18(25)3)36-37-38(30)4/h7-12,15,24,26H,5-6,13,16-17H2,1-4H3/t24-,26?/m1/s1
InChIKeyBTRLIRWAGFDXTN-RMVMEJTISA-N
MW679.22 g/mol
LogP5.86
Rot. Bonds8

About ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(7-cyano-1,4-dimethylbenzotriazol-5-yl)propanoate

ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(7-cyano-1,4-dimethylbenzotriazol-5-yl)propanoate (PubChem CID 169261623) has the molecular formula C32H31ClN6O5S2 and a molecular weight of 679.22 g/mol. Its IUPAC name is ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(7-cyano-1,4-dimethylbenzotriazol-5-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(7-cyano-1,4-dimethylbenzotriazol-5-yl)propanoate
PubChem CID169261623
Molecular FormulaC32H31ClN6O5S2
Molecular Weight679.22 g/mol
Exact Mass678.15
IUPAC Nameethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(7-cyano-1,4-dimethylbenzotriazol-5-yl)propanoate
SMILESCCOC(=O)CC(c1cc(CN2C[C@@H](CC)Oc3ncc(Cl)cc3S2(=O)=O)c2sccc2c1)c1cc(C#N)c2c(nnn2C)c1C
InChIInChI=1S/C32H31ClN6O5S2/c1-5-24-17-39(46(41,42)27-12-23(33)15-35-32(27)44-24)16-22-10-20(9-19-7-8-45-31(19)22)26(13-28(40)43-6-2)25-11-21(14-34)30-29(18(25)3)36-37-38(30)4/h7-12,15,24,26H,5-6,13,16-17H2,1-4H3/t24-,26?/m1/s1
InChIKeyBTRLIRWAGFDXTN-RMVMEJTISA-N
XLogP5.86
TPSA140.30 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.22
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(7-cyano-1,4-dimethylbenzotriazol-5-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(7-cyano-1,4-dimethylbenzotriazol-5-yl)propanoate?
The IUPAC name of ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(7-cyano-1,4-dimethylbenzotriazol-5-yl)propanoate (CID 169261623) is ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(7-cyano-1,4-dimethylbenzotriazol-5-yl)propanoate.
What is the SMILES notation for ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(7-cyano-1,4-dimethylbenzotriazol-5-yl)propanoate?
The canonical SMILES for ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(7-cyano-1,4-dimethylbenzotriazol-5-yl)propanoate is CCOC(=O)CC(c1cc(CN2C[C@@H](CC)Oc3ncc(Cl)cc3S2(=O)=O)c2sccc2c1)c1cc(C#N)c2c(nnn2C)c1C.
What is the InChIKey of ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(7-cyano-1,4-dimethylbenzotriazol-5-yl)propanoate?
The InChIKey is BTRLIRWAGFDXTN-RMVMEJTISA-N. The full InChI is InChI=1S/C32H31ClN6O5S2/c1-5-24-17-39(46(41,42)27-12-23(33)15-35-32(27)44-24)16-22-10-20(9-19-7-8-45-31(19)22)26(13-28(40)43-6-2)25-11-21(14-34)30-29(18(25)3)36-37-38(30)4/h7-12,15,24,26H,5-6,13,16-17H2,1-4H3/t24-,26?/m1/s1.
What are the key properties of ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(7-cyano-1,4-dimethylbenzotriazol-5-yl)propanoate?
ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(7-cyano-1,4-dimethylbenzotriazol-5-yl)propanoate has a molecular weight of 679.22 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(7-cyano-1,4-dimethylbenzotriazol-5-yl)propanoate is sourced from PubChem (CID 169261623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).