ethyl 5-benzylsulfanyl-4-propan-2-ylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate

C21H23NO4S3 — CID 2820070

IUPACethyl 5-benzylsulfanyl-4-propan-2-ylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(SCc2ccccc2)c(S(=O)(=O)C(C)C)c1-n1cccc1
InChIInChI=1S/C21H23NO4S3/c1-4-26-20(23)18-17(22-12-8-9-13-22)19(29(24,25)15(2)3)21(28-18)27-14-16-10-6-5-7-11-16/h5-13,15H,4,14H2,1-3H3
InChIKeyWWDQRHJGEIXXHY-UHFFFAOYSA-N
MW449.62 g/mol
LogP5.19
Rot. Bonds8

About ethyl 5-benzylsulfanyl-4-propan-2-ylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate

ethyl 5-benzylsulfanyl-4-propan-2-ylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate (PubChem CID 2820070) has the molecular formula C21H23NO4S3 and a molecular weight of 449.62 g/mol. Its IUPAC name is ethyl 5-benzylsulfanyl-4-propan-2-ylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzylsulfanyl-4-propan-2-ylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate
PubChem CID2820070
Molecular FormulaC21H23NO4S3
Molecular Weight449.62 g/mol
Exact Mass449.08
IUPAC Nameethyl 5-benzylsulfanyl-4-propan-2-ylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(SCc2ccccc2)c(S(=O)(=O)C(C)C)c1-n1cccc1
InChIInChI=1S/C21H23NO4S3/c1-4-26-20(23)18-17(22-12-8-9-13-22)19(29(24,25)15(2)3)21(28-18)27-14-16-10-6-5-7-11-16/h5-13,15H,4,14H2,1-3H3
InChIKeyWWDQRHJGEIXXHY-UHFFFAOYSA-N
XLogP5.19
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 5-benzylsulfanyl-4-propan-2-ylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate 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 ethyl 5-benzylsulfanyl-4-propan-2-ylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-benzylsulfanyl-4-propan-2-ylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate (CID 2820070) is ethyl 5-benzylsulfanyl-4-propan-2-ylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-benzylsulfanyl-4-propan-2-ylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-benzylsulfanyl-4-propan-2-ylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate is CCOC(=O)c1sc(SCc2ccccc2)c(S(=O)(=O)C(C)C)c1-n1cccc1.
What is the InChIKey of ethyl 5-benzylsulfanyl-4-propan-2-ylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate?
The InChIKey is WWDQRHJGEIXXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S3/c1-4-26-20(23)18-17(22-12-8-9-13-22)19(29(24,25)15(2)3)21(28-18)27-14-16-10-6-5-7-11-16/h5-13,15H,4,14H2,1-3H3.
What are the key properties of ethyl 5-benzylsulfanyl-4-propan-2-ylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate?
ethyl 5-benzylsulfanyl-4-propan-2-ylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate has a molecular weight of 449.62 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzylsulfanyl-4-propan-2-ylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate is sourced from PubChem (CID 2820070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).