tert-butyl 3-(1,4-dimethyl-7-phenylmethoxybenzotriazol-5-yl)-3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]propanoate

C31H33N3O4S — CID 169261803

IUPACtert-butyl 3-(1,4-dimethyl-7-phenylmethoxybenzotriazol-5-yl)-3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]propanoate
SMILESCc1c(C(CC(=O)OC(C)(C)C)c2cc(CO)c3sccc3c2)cc(OCc2ccccc2)c2c1nnn2C
InChIInChI=1S/C31H33N3O4S/c1-19-24(15-26(29-28(19)32-33-34(29)5)37-18-20-9-7-6-8-10-20)25(16-27(36)38-31(2,3)4)22-13-21-11-12-39-30(21)23(14-22)17-35/h6-15,25,35H,16-18H2,1-5H3
InChIKeyYOYIXALOIHPQEI-UHFFFAOYSA-N
MW543.69 g/mol
LogP6.43
Rot. Bonds8

About tert-butyl 3-(1,4-dimethyl-7-phenylmethoxybenzotriazol-5-yl)-3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]propanoate

tert-butyl 3-(1,4-dimethyl-7-phenylmethoxybenzotriazol-5-yl)-3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]propanoate (PubChem CID 169261803) has the molecular formula C31H33N3O4S and a molecular weight of 543.69 g/mol. Its IUPAC name is tert-butyl 3-(1,4-dimethyl-7-phenylmethoxybenzotriazol-5-yl)-3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-(1,4-dimethyl-7-phenylmethoxybenzotriazol-5-yl)-3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]propanoate
PubChem CID169261803
Molecular FormulaC31H33N3O4S
Molecular Weight543.69 g/mol
Exact Mass543.22
IUPAC Nametert-butyl 3-(1,4-dimethyl-7-phenylmethoxybenzotriazol-5-yl)-3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]propanoate
SMILESCc1c(C(CC(=O)OC(C)(C)C)c2cc(CO)c3sccc3c2)cc(OCc2ccccc2)c2c1nnn2C
InChIInChI=1S/C31H33N3O4S/c1-19-24(15-26(29-28(19)32-33-34(29)5)37-18-20-9-7-6-8-10-20)25(16-27(36)38-31(2,3)4)22-13-21-11-12-39-30(21)23(14-22)17-35/h6-15,25,35H,16-18H2,1-5H3
InChIKeyYOYIXALOIHPQEI-UHFFFAOYSA-N
XLogP6.43
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.69
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 3-[1,4-dimethyl-7-(trifluoromethyl)benzotriazol-5-yl]-3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]propanoate
CID 169261414
ethyl 3-[7-(chloromethyl)-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
CID 169261419
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-(hydroxymethyl)-1-benzothiophen-5-yl]-3-[4-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydrobenzotriazol-5-yl]propanoate
CID 177273851
ethyl 3-[1,4-dimethyl-7-(trifluoromethyl)benzotriazol-5-yl]-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoate
CID 169261579
ethyl 3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-(methylaminomethyl)phenyl]propanoate
CID 118170836
benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 135141962
(3R)-3-[1,4-dimethyl-7-(trifluoromethyl)benzotriazol-5-yl]-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid
CID 169261580
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
tert-butyl 3-amino-3-(5-phenylmethoxy-3-pyridinyl)propanoate
CID 78058335
ethyl 3-[4-methyl-3-[[(2-methylphenyl)sulfonylamino]methyl]phenyl]-3-[1-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzotriazol-5-yl]propanoate
CID 166721990
ethyl (3S)-3-(4-chloro-1-methylbenzotriazol-5-yl)-3-[7-[[(6S)-6-ethyl-2-oxo-5,6,7,9-tetrahydro-1H-pyrido[2,3-c]azepin-8-yl]methyl]-1-benzothiophen-5-yl]propanoate
CID 169261577

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,4-dimethyl-7-phenylmethoxybenzotriazol-5-yl)-3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]propanoate?
The IUPAC name of tert-butyl 3-(1,4-dimethyl-7-phenylmethoxybenzotriazol-5-yl)-3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]propanoate (CID 169261803) is tert-butyl 3-(1,4-dimethyl-7-phenylmethoxybenzotriazol-5-yl)-3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]propanoate.
What is the SMILES notation for tert-butyl 3-(1,4-dimethyl-7-phenylmethoxybenzotriazol-5-yl)-3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]propanoate?
The canonical SMILES for tert-butyl 3-(1,4-dimethyl-7-phenylmethoxybenzotriazol-5-yl)-3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]propanoate is Cc1c(C(CC(=O)OC(C)(C)C)c2cc(CO)c3sccc3c2)cc(OCc2ccccc2)c2c1nnn2C.
What is the InChIKey of tert-butyl 3-(1,4-dimethyl-7-phenylmethoxybenzotriazol-5-yl)-3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]propanoate?
The InChIKey is YOYIXALOIHPQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O4S/c1-19-24(15-26(29-28(19)32-33-34(29)5)37-18-20-9-7-6-8-10-20)25(16-27(36)38-31(2,3)4)22-13-21-11-12-39-30(21)23(14-22)17-35/h6-15,25,35H,16-18H2,1-5H3.
What are the key properties of tert-butyl 3-(1,4-dimethyl-7-phenylmethoxybenzotriazol-5-yl)-3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]propanoate?
tert-butyl 3-(1,4-dimethyl-7-phenylmethoxybenzotriazol-5-yl)-3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]propanoate has a molecular weight of 543.69 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,4-dimethyl-7-phenylmethoxybenzotriazol-5-yl)-3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]propanoate is sourced from PubChem (CID 169261803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).