ethyl 2-[(3-bromothiophen-2-yl)sulfonylamino]-5-methylthiophene-3-carboxylate

C12H12BrNO4S3 — CID 63617527

IUPACethyl 2-[(3-bromothiophen-2-yl)sulfonylamino]-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C)sc1NS(=O)(=O)c1sccc1Br
InChIInChI=1S/C12H12BrNO4S3/c1-3-18-11(15)8-6-7(2)20-10(8)14-21(16,17)12-9(13)4-5-19-12/h4-6,14H,3H2,1-2H3
InChIKeyIYSBKSWIHPMDIY-UHFFFAOYSA-N
MW410.34 g/mol
LogP3.86
Rot. Bonds5

About ethyl 2-[(3-bromothiophen-2-yl)sulfonylamino]-5-methylthiophene-3-carboxylate

ethyl 2-[(3-bromothiophen-2-yl)sulfonylamino]-5-methylthiophene-3-carboxylate (PubChem CID 63617527) has the molecular formula C12H12BrNO4S3 and a molecular weight of 410.34 g/mol. Its IUPAC name is ethyl 2-[(3-bromothiophen-2-yl)sulfonylamino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-bromothiophen-2-yl)sulfonylamino]-5-methylthiophene-3-carboxylate
PubChem CID63617527
Molecular FormulaC12H12BrNO4S3
Molecular Weight410.34 g/mol
Exact Mass408.91
IUPAC Nameethyl 2-[(3-bromothiophen-2-yl)sulfonylamino]-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C)sc1NS(=O)(=O)c1sccc1Br
InChIInChI=1S/C12H12BrNO4S3/c1-3-18-11(15)8-6-7(2)20-10(8)14-21(16,17)12-9(13)4-5-19-12/h4-6,14H,3H2,1-2H3
InChIKeyIYSBKSWIHPMDIY-UHFFFAOYSA-N
XLogP3.86
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(3-bromothiophen-2-yl)sulfonylamino]-5-methylthiophene-3-carboxylate 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

Methyl 2-[(phenylsulfonyl)amino]-3-thiophenecarboxylate
CID 1477337
Methyl 2-[(4-bromo-2,5-difluorophenyl)sulfonylamino]thiophene-3-carboxylate
CID 172433504
Methyl 2-[(4-bromophenyl)sulfonylamino]thiophene-3-carboxylate
CID 172433976
Ethyl 4,5-dimethyl-2-[(phenylsulfonyl)amino]thiophene-3-carboxylate
CID 753229
Ethyl 2-[(4-fluorophenyl)sulfonylamino]thiophene-3-carboxylate
CID 61053005
Ethyl 2-[(2-fluorophenyl)sulfonylamino]thiophene-3-carboxylate
CID 61053183
Ethyl 2-(difluoromethylsulfonylamino)-5-methylthiophene-3-carboxylate
CID 63618032
Ethyl 5-methyl-2-(trifluoromethylsulfonylamino)thiophene-3-carboxylate
CID 63618205
Methyl 2-{[(5-bromothiophen-2-yl)sulfonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2198140
ethyl 2-[(thiophen-2-ylsulfonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17200398
Ethyl 2-benzenesulphonylamino-5-bromo-4-methylthiophene-3-carboxylate
CID 68278682
Methyl 2-amino-5-(thiophen-2-ylmethylsulfanylmethyl)thiophene-3-carboxylate
CID 72705747

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-bromothiophen-2-yl)sulfonylamino]-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(3-bromothiophen-2-yl)sulfonylamino]-5-methylthiophene-3-carboxylate (CID 63617527) is ethyl 2-[(3-bromothiophen-2-yl)sulfonylamino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3-bromothiophen-2-yl)sulfonylamino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(3-bromothiophen-2-yl)sulfonylamino]-5-methylthiophene-3-carboxylate is CCOC(=O)c1cc(C)sc1NS(=O)(=O)c1sccc1Br.
What is the InChIKey of ethyl 2-[(3-bromothiophen-2-yl)sulfonylamino]-5-methylthiophene-3-carboxylate?
The InChIKey is IYSBKSWIHPMDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO4S3/c1-3-18-11(15)8-6-7(2)20-10(8)14-21(16,17)12-9(13)4-5-19-12/h4-6,14H,3H2,1-2H3.
What are the key properties of ethyl 2-[(3-bromothiophen-2-yl)sulfonylamino]-5-methylthiophene-3-carboxylate?
ethyl 2-[(3-bromothiophen-2-yl)sulfonylamino]-5-methylthiophene-3-carboxylate has a molecular weight of 410.34 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-bromothiophen-2-yl)sulfonylamino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 63617527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).