methyl (3S)-3-[5-chloro-4-[(4-methoxyphenyl)methoxymethyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate

C26H28ClN3O4S — CID 135124599

IUPACmethyl (3S)-3-[5-chloro-4-[(4-methoxyphenyl)methoxymethyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate
SMILESCCn1nnc2c(C)c([C@H](CC(=O)OC)c3cc(COCc4ccc(OC)cc4)c(Cl)s3)ccc21
InChIInChI=1S/C26H28ClN3O4S/c1-5-30-22-11-10-20(16(2)25(22)28-29-30)21(13-24(31)33-4)23-12-18(26(27)35-23)15-34-14-17-6-8-19(32-3)9-7-17/h6-12,21H,5,13-15H2,1-4H3/t21-/m0/s1
InChIKeyULIXRKLOIABNDF-NRFANRHFSA-N
MW514.05 g/mol
LogP5.89
Rot. Bonds10

About methyl (3S)-3-[5-chloro-4-[(4-methoxyphenyl)methoxymethyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate

methyl (3S)-3-[5-chloro-4-[(4-methoxyphenyl)methoxymethyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate (PubChem CID 135124599) has the molecular formula C26H28ClN3O4S and a molecular weight of 514.05 g/mol. Its IUPAC name is methyl (3S)-3-[5-chloro-4-[(4-methoxyphenyl)methoxymethyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[5-chloro-4-[(4-methoxyphenyl)methoxymethyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate
PubChem CID135124599
Molecular FormulaC26H28ClN3O4S
Molecular Weight514.05 g/mol
Exact Mass513.15
IUPAC Namemethyl (3S)-3-[5-chloro-4-[(4-methoxyphenyl)methoxymethyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate
SMILESCCn1nnc2c(C)c([C@H](CC(=O)OC)c3cc(COCc4ccc(OC)cc4)c(Cl)s3)ccc21
InChIInChI=1S/C26H28ClN3O4S/c1-5-30-22-11-10-20(16(2)25(22)28-29-30)21(13-24(31)33-4)23-12-18(26(27)35-23)15-34-14-17-6-8-19(32-3)9-7-17/h6-12,21H,5,13-15H2,1-4H3/t21-/m0/s1
InChIKeyULIXRKLOIABNDF-NRFANRHFSA-N
XLogP5.89
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.05
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (3S)-3-[5-chloro-4-[(4-methoxyphenyl)methoxymethyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[5-chloro-4-[(4-methoxyphenyl)methoxymethyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate?
The IUPAC name of methyl (3S)-3-[5-chloro-4-[(4-methoxyphenyl)methoxymethyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate (CID 135124599) is methyl (3S)-3-[5-chloro-4-[(4-methoxyphenyl)methoxymethyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate.
What is the SMILES notation for methyl (3S)-3-[5-chloro-4-[(4-methoxyphenyl)methoxymethyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate?
The canonical SMILES for methyl (3S)-3-[5-chloro-4-[(4-methoxyphenyl)methoxymethyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate is CCn1nnc2c(C)c([C@H](CC(=O)OC)c3cc(COCc4ccc(OC)cc4)c(Cl)s3)ccc21.
What is the InChIKey of methyl (3S)-3-[5-chloro-4-[(4-methoxyphenyl)methoxymethyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate?
The InChIKey is ULIXRKLOIABNDF-NRFANRHFSA-N. The full InChI is InChI=1S/C26H28ClN3O4S/c1-5-30-22-11-10-20(16(2)25(22)28-29-30)21(13-24(31)33-4)23-12-18(26(27)35-23)15-34-14-17-6-8-19(32-3)9-7-17/h6-12,21H,5,13-15H2,1-4H3/t21-/m0/s1.
What are the key properties of methyl (3S)-3-[5-chloro-4-[(4-methoxyphenyl)methoxymethyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate?
methyl (3S)-3-[5-chloro-4-[(4-methoxyphenyl)methoxymethyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate has a molecular weight of 514.05 g/mol, XLogP of 5.89, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[5-chloro-4-[(4-methoxyphenyl)methoxymethyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate is sourced from PubChem (CID 135124599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).