ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-(7-formyl-1-benzothiophen-5-yl)propanoate

C22H21N3O3S — CID 169261572

IUPACethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-(7-formyl-1-benzothiophen-5-yl)propanoate
SMILESCCOC(=O)CC(c1cc(C=O)c2sccc2c1)c1ccc2c(nnn2C)c1C
InChIInChI=1S/C22H21N3O3S/c1-4-28-20(27)11-18(15-9-14-7-8-29-22(14)16(10-15)12-26)17-5-6-19-21(13(17)2)23-24-25(19)3/h5-10,12,18H,4,11H2,1-3H3
InChIKeyVAWMMUCRZBSNON-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.39
Rot. Bonds6

About ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-(7-formyl-1-benzothiophen-5-yl)propanoate

ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-(7-formyl-1-benzothiophen-5-yl)propanoate (PubChem CID 169261572) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-(7-formyl-1-benzothiophen-5-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-(7-formyl-1-benzothiophen-5-yl)propanoate
PubChem CID169261572
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Nameethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-(7-formyl-1-benzothiophen-5-yl)propanoate
SMILESCCOC(=O)CC(c1cc(C=O)c2sccc2c1)c1ccc2c(nnn2C)c1C
InChIInChI=1S/C22H21N3O3S/c1-4-28-20(27)11-18(15-9-14-7-8-29-22(14)16(10-15)12-26)17-5-6-19-21(13(17)2)23-24-25(19)3/h5-10,12,18H,4,11H2,1-3H3
InChIKeyVAWMMUCRZBSNON-UHFFFAOYSA-N
XLogP4.39
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[7-(chloromethyl)-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
CID 169261419
ethyl 3-[1,4-dimethyl-7-(trifluoromethyl)benzotriazol-5-yl]-3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]propanoate
CID 169261414
ethyl 3-(7-cyclopropyl-1,4-dimethylbenzotriazol-5-yl)-3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]propanoate
CID 169261351
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 (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoate
CID 138592434
methyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate
CID 135163487
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
(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
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
ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[[(E)-ethylidene(phenyl)-λ4-sulfanyl]-methylamino]methyl]-4-methylphenyl]propanoate
CID 149086103
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-(7-formyl-1-benzothiophen-5-yl)propanoate?
The IUPAC name of ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-(7-formyl-1-benzothiophen-5-yl)propanoate (CID 169261572) is ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-(7-formyl-1-benzothiophen-5-yl)propanoate.
What is the SMILES notation for ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-(7-formyl-1-benzothiophen-5-yl)propanoate?
The canonical SMILES for ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-(7-formyl-1-benzothiophen-5-yl)propanoate is CCOC(=O)CC(c1cc(C=O)c2sccc2c1)c1ccc2c(nnn2C)c1C.
What is the InChIKey of ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-(7-formyl-1-benzothiophen-5-yl)propanoate?
The InChIKey is VAWMMUCRZBSNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-4-28-20(27)11-18(15-9-14-7-8-29-22(14)16(10-15)12-26)17-5-6-19-21(13(17)2)23-24-25(19)3/h5-10,12,18H,4,11H2,1-3H3.
What are the key properties of ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-(7-formyl-1-benzothiophen-5-yl)propanoate?
ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-(7-formyl-1-benzothiophen-5-yl)propanoate has a molecular weight of 407.50 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-(7-formyl-1-benzothiophen-5-yl)propanoate is sourced from PubChem (CID 169261572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).