ethyl 4,5-dimethyl-2-[(2-methylsulfonylbenzoyl)amino]thiophene-3-carboxylate

C17H19NO5S2 — CID 7565512

IUPACethyl 4,5-dimethyl-2-[(2-methylsulfonylbenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2S(C)(=O)=O)sc(C)c1C
InChIInChI=1S/C17H19NO5S2/c1-5-23-17(20)14-10(2)11(3)24-16(14)18-15(19)12-8-6-7-9-13(12)25(4,21)22/h6-9H,5H2,1-4H3,(H,18,19)
InChIKeyYCIKTNZJXNEBMR-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.20
Rot. Bonds5

About ethyl 4,5-dimethyl-2-[(2-methylsulfonylbenzoyl)amino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[(2-methylsulfonylbenzoyl)amino]thiophene-3-carboxylate (PubChem CID 7565512) has the molecular formula C17H19NO5S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[(2-methylsulfonylbenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[(2-methylsulfonylbenzoyl)amino]thiophene-3-carboxylate
PubChem CID7565512
Molecular FormulaC17H19NO5S2
Molecular Weight381.48 g/mol
Exact Mass381.07
IUPAC Nameethyl 4,5-dimethyl-2-[(2-methylsulfonylbenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2S(C)(=O)=O)sc(C)c1C
InChIInChI=1S/C17H19NO5S2/c1-5-23-17(20)14-10(2)11(3)24-16(14)18-15(19)12-8-6-7-9-13(12)25(4,21)22/h6-9H,5H2,1-4H3,(H,18,19)
InChIKeyYCIKTNZJXNEBMR-UHFFFAOYSA-N
XLogP3.20
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(2-fluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 759965
ethyl 2-[(2-methylsulfonylbenzoyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41154243
ethyl 4-[(2-methylsulfonylbenzoyl)amino]benzoate
CID 7267042
ethyl 5-carbamoyl-2-[[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-4-methylthiophene-3-carboxylate
CID 5142902
ethyl 4,5-dimethyl-2-(pyridine-2-carbonylamino)thiophene-3-carboxylate
CID 17475562
ethyl 4,5-dimethyl-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate
CID 737612
ethyl 2-[(2,6-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 78771957
ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 7579443
ethyl 4,5-dimethyl-2-[(2-oxo-1H-quinoline-4-carbonyl)amino]thiophene-3-carboxylate
CID 55333332
ethyl 5-[(2-ethylsulfonylbenzoyl)amino]-4-(methoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate
CID 41028477
ethyl 2-[(4-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 587143
ethyl 3-[(2-methylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate
CID 41154223

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[(2-methylsulfonylbenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[(2-methylsulfonylbenzoyl)amino]thiophene-3-carboxylate (CID 7565512) is ethyl 4,5-dimethyl-2-[(2-methylsulfonylbenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[(2-methylsulfonylbenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[(2-methylsulfonylbenzoyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccccc2S(C)(=O)=O)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[(2-methylsulfonylbenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is YCIKTNZJXNEBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S2/c1-5-23-17(20)14-10(2)11(3)24-16(14)18-15(19)12-8-6-7-9-13(12)25(4,21)22/h6-9H,5H2,1-4H3,(H,18,19).
What are the key properties of ethyl 4,5-dimethyl-2-[(2-methylsulfonylbenzoyl)amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[(2-methylsulfonylbenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 381.48 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[(2-methylsulfonylbenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 7565512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).