ethyl 3-[(2-methylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate

C21H19NO5S2 — CID 41154223

IUPACethyl 3-[(2-methylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C21H19NO5S2/c1-3-27-21(24)19-16(13-17(28-19)14-9-5-4-6-10-14)22-20(23)15-11-7-8-12-18(15)29(2,25)26/h4-13H,3H2,1-2H3,(H,22,23)
InChIKeySXZLFOQPJISVIG-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.25
Rot. Bonds6

About ethyl 3-[(2-methylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate

ethyl 3-[(2-methylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate (PubChem CID 41154223) has the molecular formula C21H19NO5S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is ethyl 3-[(2-methylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-methylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate
PubChem CID41154223
Molecular FormulaC21H19NO5S2
Molecular Weight429.52 g/mol
Exact Mass429.07
IUPAC Nameethyl 3-[(2-methylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C21H19NO5S2/c1-3-27-21(24)19-16(13-17(28-19)14-9-5-4-6-10-14)22-20(23)15-11-7-8-12-18(15)29(2,25)26/h4-13H,3H2,1-2H3,(H,22,23)
InChIKeySXZLFOQPJISVIG-UHFFFAOYSA-N
XLogP4.25
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[[2-(benzenesulfonamido)benzoyl]amino]-5-phenylthiophene-2-carboxylate
CID 121040693
ethyl 3-[[4-(benzenesulfonamido)benzoyl]amino]-5-phenylthiophene-2-carboxylate
CID 121043595
2-O-[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504581
ethyl 3-[(4-ethylsulfanylbenzoyl)amino]-5-phenylthiophene-2-carboxylate
CID 41044376
2-[(2-methylsulfonylbenzoyl)amino]-5-phenylthiophene-3-carboxamide
CID 16857911
ethyl 4,5-dimethyl-2-[(2-methylsulfonylbenzoyl)amino]thiophene-3-carboxylate
CID 7565512
ethyl 5-phenyl-3-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]thiophene-2-carboxylate
CID 16837962
methyl 3-[(4-methylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate
CID 7565786
ethyl 4-[(2-methylsulfonylbenzoyl)amino]benzoate
CID 7267042
methyl 3-[[2-(benzenesulfonamido)benzoyl]amino]-5-phenylthiophene-2-carboxylate
CID 121040700
ethyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 8609411
ethyl 3-[[2-[(E)-but-2-enoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 7698941

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-methylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate?
The IUPAC name of ethyl 3-[(2-methylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate (CID 41154223) is ethyl 3-[(2-methylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[(2-methylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[(2-methylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate is CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccccc1S(C)(=O)=O.
What is the InChIKey of ethyl 3-[(2-methylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate?
The InChIKey is SXZLFOQPJISVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S2/c1-3-27-21(24)19-16(13-17(28-19)14-9-5-4-6-10-14)22-20(23)15-11-7-8-12-18(15)29(2,25)26/h4-13H,3H2,1-2H3,(H,22,23).
What are the key properties of ethyl 3-[(2-methylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate?
ethyl 3-[(2-methylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate has a molecular weight of 429.52 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-methylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 41154223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).