ethyl 3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]-3-[4-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydrobenzotriazol-5-yl]propanoate

C25H31N3O5S2 — CID 177273851

IUPACethyl 3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]-3-[4-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydrobenzotriazol-5-yl]propanoate
SMILESCCOC(=O)CC(c1cc(CO)c2sccc2c1)c1ccc2c(c1C)NNN2CCCS(C)(=O)=O
InChIInChI=1S/C25H31N3O5S2/c1-4-33-23(30)14-21(18-12-17-8-10-34-25(17)19(13-18)15-29)20-6-7-22-24(16(20)2)26-27-28(22)9-5-11-35(3,31)32/h6-8,10,12-13,21,26-27,29H,4-5,9,11,14-15H2,1-3H3
InChIKeySWAIJZRIHXUGEI-UHFFFAOYSA-N
MW517.67 g/mol
LogP3.87
Rot. Bonds10

About ethyl 3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]-3-[4-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydrobenzotriazol-5-yl]propanoate

ethyl 3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]-3-[4-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydrobenzotriazol-5-yl]propanoate (PubChem CID 177273851) has the molecular formula C25H31N3O5S2 and a molecular weight of 517.67 g/mol. Its IUPAC name is ethyl 3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]-3-[4-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydrobenzotriazol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]-3-[4-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydrobenzotriazol-5-yl]propanoate
PubChem CID177273851
Molecular FormulaC25H31N3O5S2
Molecular Weight517.67 g/mol
Exact Mass517.17
IUPAC Nameethyl 3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]-3-[4-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydrobenzotriazol-5-yl]propanoate
SMILESCCOC(=O)CC(c1cc(CO)c2sccc2c1)c1ccc2c(c1C)NNN2CCCS(C)(=O)=O
InChIInChI=1S/C25H31N3O5S2/c1-4-33-23(30)14-21(18-12-17-8-10-34-25(17)19(13-18)15-29)20-6-7-22-24(16(20)2)26-27-28(22)9-5-11-35(3,31)32/h6-8,10,12-13,21,26-27,29H,4-5,9,11,14-15H2,1-3H3
InChIKeySWAIJZRIHXUGEI-UHFFFAOYSA-N
XLogP3.87
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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]-3-[4-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydrobenzotriazol-5-yl]propanoic acid
CID 177273842
ethyl 3-(7-cyclopropyl-1,4-dimethylbenzotriazol-5-yl)-3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]propanoate
CID 169261351
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 (3S)-3-[7-[[(2R)-2,5-diethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)propanoate
CID 176510895
ethyl 3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-3-[7-[[(3R)-3-methyl-7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl]methyl]-1-benzothiophen-5-yl]propanoate
CID 177273854
ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-(7-formyl-1-benzothiophen-5-yl)propanoate
CID 169261572
tert-butyl 3-(1,4-dimethyl-7-phenylmethoxybenzotriazol-5-yl)-3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]propanoate
CID 169261803
(3R)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-3-[7-[[(5R)-5-methyl-7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid
CID 176510902
ethyl (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 155178960
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
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]-3-[4-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydrobenzotriazol-5-yl]propanoate?
The IUPAC name of ethyl 3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]-3-[4-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydrobenzotriazol-5-yl]propanoate (CID 177273851) is ethyl 3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]-3-[4-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydrobenzotriazol-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]-3-[4-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydrobenzotriazol-5-yl]propanoate?
The canonical SMILES for ethyl 3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]-3-[4-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydrobenzotriazol-5-yl]propanoate is CCOC(=O)CC(c1cc(CO)c2sccc2c1)c1ccc2c(c1C)NNN2CCCS(C)(=O)=O.
What is the InChIKey of ethyl 3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]-3-[4-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydrobenzotriazol-5-yl]propanoate?
The InChIKey is SWAIJZRIHXUGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S2/c1-4-33-23(30)14-21(18-12-17-8-10-34-25(17)19(13-18)15-29)20-6-7-22-24(16(20)2)26-27-28(22)9-5-11-35(3,31)32/h6-8,10,12-13,21,26-27,29H,4-5,9,11,14-15H2,1-3H3.
What are the key properties of ethyl 3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]-3-[4-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydrobenzotriazol-5-yl]propanoate?
ethyl 3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]-3-[4-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydrobenzotriazol-5-yl]propanoate has a molecular weight of 517.67 g/mol, XLogP of 3.87, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]-3-[4-methyl-1-(3-methylsulfonylpropyl)-2,3-dihydrobenzotriazol-5-yl]propanoate is sourced from PubChem (CID 177273851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).