ethyl 3-(7-cyclopropyl-1,4-dimethylbenzotriazol-5-yl)-3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]propanoate

C25H27N3O3S — CID 169261351

IUPACethyl 3-(7-cyclopropyl-1,4-dimethylbenzotriazol-5-yl)-3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]propanoate
SMILESCCOC(=O)CC(c1cc(CO)c2sccc2c1)c1cc(C2CC2)c2c(nnn2C)c1C
InChIInChI=1S/C25H27N3O3S/c1-4-31-22(30)12-20(17-9-16-7-8-32-25(16)18(10-17)13-29)19-11-21(15-5-6-15)24-23(14(19)2)26-27-28(24)3/h7-11,15,20,29H,4-6,12-13H2,1-3H3
InChIKeyBCQGMXINBNHUHT-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.95
Rot. Bonds7

About ethyl 3-(7-cyclopropyl-1,4-dimethylbenzotriazol-5-yl)-3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]propanoate

ethyl 3-(7-cyclopropyl-1,4-dimethylbenzotriazol-5-yl)-3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]propanoate (PubChem CID 169261351) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is ethyl 3-(7-cyclopropyl-1,4-dimethylbenzotriazol-5-yl)-3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-(7-cyclopropyl-1,4-dimethylbenzotriazol-5-yl)-3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]propanoate
PubChem CID169261351
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Nameethyl 3-(7-cyclopropyl-1,4-dimethylbenzotriazol-5-yl)-3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]propanoate
SMILESCCOC(=O)CC(c1cc(CO)c2sccc2c1)c1cc(C2CC2)c2c(nnn2C)c1C
InChIInChI=1S/C25H27N3O3S/c1-4-31-22(30)12-20(17-9-16-7-8-32-25(16)18(10-17)13-29)19-11-21(15-5-6-15)24-23(14(19)2)26-27-28(24)3/h7-11,15,20,29H,4-6,12-13H2,1-3H3
InChIKeyBCQGMXINBNHUHT-UHFFFAOYSA-N
XLogP4.95
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(7-cyclopropyl-1,4-dimethylbenzotriazol-5-yl)-3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]propanoate?
The IUPAC name of ethyl 3-(7-cyclopropyl-1,4-dimethylbenzotriazol-5-yl)-3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]propanoate (CID 169261351) is ethyl 3-(7-cyclopropyl-1,4-dimethylbenzotriazol-5-yl)-3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]propanoate.
What is the SMILES notation for ethyl 3-(7-cyclopropyl-1,4-dimethylbenzotriazol-5-yl)-3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]propanoate?
The canonical SMILES for ethyl 3-(7-cyclopropyl-1,4-dimethylbenzotriazol-5-yl)-3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]propanoate is CCOC(=O)CC(c1cc(CO)c2sccc2c1)c1cc(C2CC2)c2c(nnn2C)c1C.
What is the InChIKey of ethyl 3-(7-cyclopropyl-1,4-dimethylbenzotriazol-5-yl)-3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]propanoate?
The InChIKey is BCQGMXINBNHUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-4-31-22(30)12-20(17-9-16-7-8-32-25(16)18(10-17)13-29)19-11-21(15-5-6-15)24-23(14(19)2)26-27-28(24)3/h7-11,15,20,29H,4-6,12-13H2,1-3H3.
What are the key properties of ethyl 3-(7-cyclopropyl-1,4-dimethylbenzotriazol-5-yl)-3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]propanoate?
ethyl 3-(7-cyclopropyl-1,4-dimethylbenzotriazol-5-yl)-3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]propanoate has a molecular weight of 449.58 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(7-cyclopropyl-1,4-dimethylbenzotriazol-5-yl)-3-[7-(hydroxymethyl)-1-benzothiophen-5-yl]propanoate is sourced from PubChem (CID 169261351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).