3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-5-methylthiophen-2-yl]propanoic acid

C26H29N3O4S — CID 135124604

IUPAC3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-5-methylthiophen-2-yl]propanoic acid
SMILESCCn1nnc2c(C)c(C(CC(=O)O)c3cc(COCc4ccc(OC)cc4)c(C)s3)ccc21
InChIInChI=1S/C26H29N3O4S/c1-5-29-23-11-10-21(16(2)26(23)27-28-29)22(13-25(30)31)24-12-19(17(3)34-24)15-33-14-18-6-8-20(32-4)9-7-18/h6-12,22H,5,13-15H2,1-4H3,(H,30,31)
InChIKeyPYWLQQLEPOAQCE-UHFFFAOYSA-N
MW479.60 g/mol
LogP5.46
Rot. Bonds10

About 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-5-methylthiophen-2-yl]propanoic acid

3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-5-methylthiophen-2-yl]propanoic acid (PubChem CID 135124604) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-5-methylthiophen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-5-methylthiophen-2-yl]propanoic acid
PubChem CID135124604
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-5-methylthiophen-2-yl]propanoic acid
SMILESCCn1nnc2c(C)c(C(CC(=O)O)c3cc(COCc4ccc(OC)cc4)c(C)s3)ccc21
InChIInChI=1S/C26H29N3O4S/c1-5-29-23-11-10-21(16(2)26(23)27-28-29)22(13-25(30)31)24-12-19(17(3)34-24)15-33-14-18-6-8-20(32-4)9-7-18/h6-12,22H,5,13-15H2,1-4H3,(H,30,31)
InChIKeyPYWLQQLEPOAQCE-UHFFFAOYSA-N
XLogP5.46
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.60
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (3S)-3-[5-chloro-4-[(4-methoxyphenyl)methoxymethyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate
CID 135124599
benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-5-methylthiophen-2-yl]-2,2-dimethylpropanoate
CID 135142825
3-[5-chloro-4-[(4-methoxyphenyl)methoxymethyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
CID 135123900
3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoic acid
CID 135124548
3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[(4-methoxyphenyl)methoxymethyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid
CID 170315884
benzyl (3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate
CID 135163518
[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl] propanoate
CID 175838615
(1,4-dimethylbenzotriazol-5-yl)-[4-methoxy-3-[(4-methoxyphenyl)methoxymethyl]phenyl]methanol
CID 155730712
benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 135141962
benzyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-(hydroxymethyl)-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoate
CID 135143095
3-[5-chloro-4-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 146403307
3-[2-(4-ethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 142441379

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-5-methylthiophen-2-yl]propanoic acid?
The IUPAC name of 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-5-methylthiophen-2-yl]propanoic acid (CID 135124604) is 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-5-methylthiophen-2-yl]propanoic acid.
What is the SMILES notation for 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-5-methylthiophen-2-yl]propanoic acid?
The canonical SMILES for 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-5-methylthiophen-2-yl]propanoic acid is CCn1nnc2c(C)c(C(CC(=O)O)c3cc(COCc4ccc(OC)cc4)c(C)s3)ccc21.
What is the InChIKey of 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-5-methylthiophen-2-yl]propanoic acid?
The InChIKey is PYWLQQLEPOAQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-5-29-23-11-10-21(16(2)26(23)27-28-29)22(13-25(30)31)24-12-19(17(3)34-24)15-33-14-18-6-8-20(32-4)9-7-18/h6-12,22H,5,13-15H2,1-4H3,(H,30,31).
What are the key properties of 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-5-methylthiophen-2-yl]propanoic acid?
3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-5-methylthiophen-2-yl]propanoic acid has a molecular weight of 479.60 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-5-methylthiophen-2-yl]propanoic acid is sourced from PubChem (CID 135124604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).