3-[5-chloro-4-[(4-methoxyphenyl)methoxymethyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid

C27H30ClN3O4S — CID 135123900

IUPAC3-[5-chloro-4-[(4-methoxyphenyl)methoxymethyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
SMILESCCn1nnc2c(C)c(C(c3cc(COCc4ccc(OC)cc4)c(Cl)s3)C(C)(C)C(=O)O)ccc21
InChIInChI=1S/C27H30ClN3O4S/c1-6-31-21-12-11-20(16(2)24(21)29-30-31)23(27(3,4)26(32)33)22-13-18(25(28)36-22)15-35-14-17-7-9-19(34-5)10-8-17/h7-13,23H,6,14-15H2,1-5H3,(H,32,33)
InChIKeyMXKJULYOHUVZNG-UHFFFAOYSA-N
MW528.07 g/mol
LogP6.44
Rot. Bonds10

About 3-[5-chloro-4-[(4-methoxyphenyl)methoxymethyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid

3-[5-chloro-4-[(4-methoxyphenyl)methoxymethyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid (PubChem CID 135123900) has the molecular formula C27H30ClN3O4S and a molecular weight of 528.07 g/mol. Its IUPAC name is 3-[5-chloro-4-[(4-methoxyphenyl)methoxymethyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[5-chloro-4-[(4-methoxyphenyl)methoxymethyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
PubChem CID135123900
Molecular FormulaC27H30ClN3O4S
Molecular Weight528.07 g/mol
Exact Mass527.16
IUPAC Name3-[5-chloro-4-[(4-methoxyphenyl)methoxymethyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
SMILESCCn1nnc2c(C)c(C(c3cc(COCc4ccc(OC)cc4)c(Cl)s3)C(C)(C)C(=O)O)ccc21
InChIInChI=1S/C27H30ClN3O4S/c1-6-31-21-12-11-20(16(2)24(21)29-30-31)23(27(3,4)26(32)33)22-13-18(25(28)36-22)15-35-14-17-7-9-19(34-5)10-8-17/h7-13,23H,6,14-15H2,1-5H3,(H,32,33)
InChIKeyMXKJULYOHUVZNG-UHFFFAOYSA-N
XLogP6.44
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.07
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[5-chloro-4-[(4-methoxyphenyl)methoxymethyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid with MolForge

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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-(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-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-5-methylthiophen-2-yl]propanoic acid
CID 135124604
(3S)-3-[5-chloro-4-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
CID 135143071
benzyl (3S)-3-[5-chloro-4-(hydroxymethyl)thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoate
CID 135143481
benzyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-(hydroxymethyl)-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoate
CID 135143095
benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate
CID 135142029
(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[5-(hydroxymethyl)-1-methylpyrazol-3-yl]-2,2-dimethylpropanoic acid
CID 135124505
3-[4-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl)methyl]-5-methylthiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
CID 146403299
3-[4-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl)methyl]-5-methylthiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
CID 146403306
3-[5-chloro-4-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoic acid
CID 146403277

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-4-[(4-methoxyphenyl)methoxymethyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[5-chloro-4-[(4-methoxyphenyl)methoxymethyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid (CID 135123900) is 3-[5-chloro-4-[(4-methoxyphenyl)methoxymethyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[5-chloro-4-[(4-methoxyphenyl)methoxymethyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[5-chloro-4-[(4-methoxyphenyl)methoxymethyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid is CCn1nnc2c(C)c(C(c3cc(COCc4ccc(OC)cc4)c(Cl)s3)C(C)(C)C(=O)O)ccc21.
What is the InChIKey of 3-[5-chloro-4-[(4-methoxyphenyl)methoxymethyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid?
The InChIKey is MXKJULYOHUVZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O4S/c1-6-31-21-12-11-20(16(2)24(21)29-30-31)23(27(3,4)26(32)33)22-13-18(25(28)36-22)15-35-14-17-7-9-19(34-5)10-8-17/h7-13,23H,6,14-15H2,1-5H3,(H,32,33).
What are the key properties of 3-[5-chloro-4-[(4-methoxyphenyl)methoxymethyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid?
3-[5-chloro-4-[(4-methoxyphenyl)methoxymethyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid has a molecular weight of 528.07 g/mol, XLogP of 6.44, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-4-[(4-methoxyphenyl)methoxymethyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 135123900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).