ethyl 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate

C28H31ClN2O4S — CID 70558125

IUPACethyl 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate
SMILESCCOC(=O)CCCN(Cc1cccc(Cl)c1)C(=O)C1(C)CCN1C(=O)Cc1csc2ccccc12
InChIInChI=1S/C28H31ClN2O4S/c1-3-35-26(33)12-7-14-30(18-20-8-6-9-22(29)16-20)27(34)28(2)13-15-31(28)25(32)17-21-19-36-24-11-5-4-10-23(21)24/h4-6,8-11,16,19H,3,7,12-15,17-18H2,1-2H3
InChIKeyXFDPCYRNAAESQC-UHFFFAOYSA-N
MW527.09 g/mol
LogP5.46
Rot. Bonds10

About ethyl 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate

ethyl 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate (PubChem CID 70558125) has the molecular formula C28H31ClN2O4S and a molecular weight of 527.09 g/mol. Its IUPAC name is ethyl 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate
PubChem CID70558125
Molecular FormulaC28H31ClN2O4S
Molecular Weight527.09 g/mol
Exact Mass526.17
IUPAC Nameethyl 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate
SMILESCCOC(=O)CCCN(Cc1cccc(Cl)c1)C(=O)C1(C)CCN1C(=O)Cc1csc2ccccc12
InChIInChI=1S/C28H31ClN2O4S/c1-3-35-26(33)12-7-14-30(18-20-8-6-9-22(29)16-20)27(34)28(2)13-15-31(28)25(32)17-21-19-36-24-11-5-4-10-23(21)24/h4-6,8-11,16,19H,3,7,12-15,17-18H2,1-2H3
InChIKeyXFDPCYRNAAESQC-UHFFFAOYSA-N
XLogP5.46
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.09
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate with MolForge

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

Launch Full Analysis

Related Compounds

CID 57520598
CID 57520598
CID 68175951
CID 68175951
CID 70556713
CID 70556713
CID 70557810
CID 70557810
CID 70557843
CID 70557843
CID 70557930
CID 70557930
CID 70558485
CID 70558485
CID 70559113
CID 70559113
CID 70559604
CID 70559604
CID 89900327
CID 89900327
CID 89900347
CID 89900347
CID 89900352
CID 89900352

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate?
The IUPAC name of ethyl 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate (CID 70558125) is ethyl 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate is CCOC(=O)CCCN(Cc1cccc(Cl)c1)C(=O)C1(C)CCN1C(=O)Cc1csc2ccccc12.
What is the InChIKey of ethyl 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate?
The InChIKey is XFDPCYRNAAESQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O4S/c1-3-35-26(33)12-7-14-30(18-20-8-6-9-22(29)16-20)27(34)28(2)13-15-31(28)25(32)17-21-19-36-24-11-5-4-10-23(21)24/h4-6,8-11,16,19H,3,7,12-15,17-18H2,1-2H3.
What are the key properties of ethyl 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate?
ethyl 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate has a molecular weight of 527.09 g/mol, XLogP of 5.46, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate is sourced from PubChem (CID 70558125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).