methyl 3-[(4-methylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate

C20H17NO5S2 — CID 7565786

IUPACmethyl 3-[(4-methylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H17NO5S2/c1-26-20(23)18-16(12-17(27-18)13-6-4-3-5-7-13)21-19(22)14-8-10-15(11-9-14)28(2,24)25/h3-12H,1-2H3,(H,21,22)
InChIKeyCXEVELBVGVULAW-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.86
Rot. Bonds5

About methyl 3-[(4-methylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate

methyl 3-[(4-methylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate (PubChem CID 7565786) has the molecular formula C20H17NO5S2 and a molecular weight of 415.49 g/mol. Its IUPAC name is methyl 3-[(4-methylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-methylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate
PubChem CID7565786
Molecular FormulaC20H17NO5S2
Molecular Weight415.49 g/mol
Exact Mass415.05
IUPAC Namemethyl 3-[(4-methylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H17NO5S2/c1-26-20(23)18-16(12-17(27-18)13-6-4-3-5-7-13)21-19(22)14-8-10-15(11-9-14)28(2,24)25/h3-12H,1-2H3,(H,21,22)
InChIKeyCXEVELBVGVULAW-UHFFFAOYSA-N
XLogP3.86
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[(4-methylsulfanylbenzoyl)amino]-5-phenylthiophene-2-carboxylate
CID 7565351
methyl 3-[[2-(benzenesulfonamido)benzoyl]amino]-5-phenylthiophene-2-carboxylate
CID 121040700
methyl 3-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-5-phenylthiophene-2-carboxylate
CID 16833627
methyl 3-[[2-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-5-phenylthiophene-2-carboxylate
CID 3268360
ethyl 3-[[4-(benzenesulfonamido)benzoyl]amino]-5-phenylthiophene-2-carboxylate
CID 121043595
methyl 3-[(5-bromothiophene-2-carbonyl)amino]-5-phenylthiophene-2-carboxylate
CID 5018015
ethyl 3-[(2-methylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate
CID 41154223
ethyl 3-[(4-ethylsulfanylbenzoyl)amino]-5-phenylthiophene-2-carboxylate
CID 41044376
methyl 3-[[2-(4-methoxyphenyl)acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 8718962
(Z)-1,1,1-trifluoro-4-[(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]-4-oxobut-2-en-2-olate
CID 134095767
4-methylsulfonyl-N-(4-phenylphenyl)benzamide
CID 7998967
methyl 3-amino-5-phenylthiophene-2-carboxylate;methyl 3-[(2,4-dichlorobenzoyl)amino]-5-phenylthiophene-2-carboxylate
CID 157100937

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-methylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate (CID 7565786) is methyl 3-[(4-methylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-methylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-methylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate is COC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of methyl 3-[(4-methylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate?
The InChIKey is CXEVELBVGVULAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5S2/c1-26-20(23)18-16(12-17(27-18)13-6-4-3-5-7-13)21-19(22)14-8-10-15(11-9-14)28(2,24)25/h3-12H,1-2H3,(H,21,22).
What are the key properties of methyl 3-[(4-methylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate?
methyl 3-[(4-methylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate has a molecular weight of 415.49 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 methyl 3-[(4-methylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 7565786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).