3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(4R)-7-ethoxy-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]propanoic acid

C31H33N5O6S2 — CID 169261825

IUPAC3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(4R)-7-ethoxy-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]propanoic acid
SMILESCCOc1ccc2c(n1)O[C@H](CC)CN(Cc1cc(C(CC(=O)O)c3ccc4c(nnn4C)c3C)cc3ccsc13)S2(=O)=O
InChIInChI=1S/C31H33N5O6S2/c1-5-22-17-36(44(39,40)26-9-10-27(41-6-2)32-31(26)42-22)16-21-14-20(13-19-11-12-43-30(19)21)24(15-28(37)38)23-7-8-25-29(18(23)3)33-34-35(25)4/h7-14,22,24H,5-6,15-17H2,1-4H3,(H,37,38)/t22-,24?/m1/s1
InChIKeySNLMVXRKXPVKTA-LETIRJCYSA-N
MW635.77 g/mol
LogP5.25
Rot. Bonds9

About 3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(4R)-7-ethoxy-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]propanoic acid

3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(4R)-7-ethoxy-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]propanoic acid (PubChem CID 169261825) has the molecular formula C31H33N5O6S2 and a molecular weight of 635.77 g/mol. Its IUPAC name is 3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(4R)-7-ethoxy-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]propanoic acid.

Molecular Properties

Compound Name3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(4R)-7-ethoxy-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]propanoic acid
PubChem CID169261825
Molecular FormulaC31H33N5O6S2
Molecular Weight635.77 g/mol
Exact Mass635.19
IUPAC Name3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(4R)-7-ethoxy-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]propanoic acid
SMILESCCOc1ccc2c(n1)O[C@H](CC)CN(Cc1cc(C(CC(=O)O)c3ccc4c(nnn4C)c3C)cc3ccsc13)S2(=O)=O
InChIInChI=1S/C31H33N5O6S2/c1-5-22-17-36(44(39,40)26-9-10-27(41-6-2)32-31(26)42-22)16-21-14-20(13-19-11-12-43-30(19)21)24(15-28(37)38)23-7-8-25-29(18(23)3)33-34-35(25)4/h7-14,22,24H,5-6,15-17H2,1-4H3,(H,37,38)/t22-,24?/m1/s1
InChIKeySNLMVXRKXPVKTA-LETIRJCYSA-N
XLogP5.25
TPSA136.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.77
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(4R)-7-ethoxy-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]propanoic acid with MolForge

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Related Compounds

(3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(4R)-7-ethoxy-4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]propanoic acid
CID 170315922
ethyl (3S)-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-(1,4-dimethylbenzotriazol-5-yl)propanoate
CID 169261620
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
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-(4-chloro-1-methylbenzotriazol-5-yl)propanoate
CID 169261622
3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-(trifluoromethyl)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid
CID 169261556
(3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-(methylamino)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid
CID 169261349
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-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoate
CID 169261619
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
3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzofuran-5-yl]-3-(4-chloro-1-methylbenzotriazol-5-yl)propanoic acid
CID 169261698
ethyl 3-[7-(chloromethyl)-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
CID 169261419
3-[4-chloro-3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 135123305
(3R)-3-[7-[[(2R)-7-amino-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid
CID 169261597

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(4R)-7-ethoxy-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]propanoic acid?
The IUPAC name of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(4R)-7-ethoxy-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]propanoic acid (CID 169261825) is 3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(4R)-7-ethoxy-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]propanoic acid.
What is the SMILES notation for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(4R)-7-ethoxy-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]propanoic acid?
The canonical SMILES for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(4R)-7-ethoxy-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]propanoic acid is CCOc1ccc2c(n1)O[C@H](CC)CN(Cc1cc(C(CC(=O)O)c3ccc4c(nnn4C)c3C)cc3ccsc13)S2(=O)=O.
What is the InChIKey of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(4R)-7-ethoxy-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]propanoic acid?
The InChIKey is SNLMVXRKXPVKTA-LETIRJCYSA-N. The full InChI is InChI=1S/C31H33N5O6S2/c1-5-22-17-36(44(39,40)26-9-10-27(41-6-2)32-31(26)42-22)16-21-14-20(13-19-11-12-43-30(19)21)24(15-28(37)38)23-7-8-25-29(18(23)3)33-34-35(25)4/h7-14,22,24H,5-6,15-17H2,1-4H3,(H,37,38)/t22-,24?/m1/s1.
What are the key properties of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(4R)-7-ethoxy-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]propanoic acid?
3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(4R)-7-ethoxy-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]propanoic acid has a molecular weight of 635.77 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(4R)-7-ethoxy-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]propanoic acid is sourced from PubChem (CID 169261825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).