2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5-phenylthiophene-3-carboxamide

C21H20N2O4S2 — CID 16857906

IUPAC2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5-phenylthiophene-3-carboxamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)Nc2sc(-c3ccccc3)cc2C(N)=O)cc1
InChIInChI=1S/C21H20N2O4S2/c1-14-7-9-16(10-8-14)29(26,27)12-11-19(24)23-21-17(20(22)25)13-18(28-21)15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H2,22,25)(H,23,24)
InChIKeyXRKQKEIZAUQSJF-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.62
Rot. Bonds7

About 2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5-phenylthiophene-3-carboxamide

2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5-phenylthiophene-3-carboxamide (PubChem CID 16857906) has the molecular formula C21H20N2O4S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5-phenylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5-phenylthiophene-3-carboxamide
PubChem CID16857906
Molecular FormulaC21H20N2O4S2
Molecular Weight428.54 g/mol
Exact Mass428.09
IUPAC Name2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5-phenylthiophene-3-carboxamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)Nc2sc(-c3ccccc3)cc2C(N)=O)cc1
InChIInChI=1S/C21H20N2O4S2/c1-14-7-9-16(10-8-14)29(26,27)12-11-19(24)23-21-17(20(22)25)13-18(28-21)15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H2,22,25)(H,23,24)
InChIKeyXRKQKEIZAUQSJF-UHFFFAOYSA-N
XLogP3.62
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-methylphenyl)carbamoylamino]-5-phenylthiophene-3-carboxamide
CID 118729460
5-phenyl-2-[(2-sulfanylacetyl)amino]thiophene-3-carboxamide
CID 87897926
3-(4-methylphenyl)sulfonyl-N-(2-phenylphenyl)propanamide
CID 26727449
2-[[2-(4-acetylanilino)acetyl]amino]-5-phenylthiophene-3-carboxamide
CID 9113396
ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate
CID 949199
2-[[2-(cyclopentylamino)acetyl]amino]-5-phenylthiophene-3-carboxamide
CID 9169110
2-(3-phenothiazin-10-ylpropanoylamino)-5-phenylthiophene-3-carboxamide
CID 2446842
2-[(2-methylsulfonylbenzoyl)amino]-5-phenylthiophene-3-carboxamide
CID 16857911
5-phenyl-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]thiophene-3-carboxamide
CID 3534907
2-[[2-(4-methylphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid
CID 28860626
2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-5-phenylthiophene-3-carboxamide
CID 16857900
ethyl 2-[(5-methoxy-5-oxopentanoyl)amino]-5-phenylthiophene-3-carboxylate
CID 46094676

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5-phenylthiophene-3-carboxamide?
The IUPAC name of 2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5-phenylthiophene-3-carboxamide (CID 16857906) is 2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5-phenylthiophene-3-carboxamide.
What is the SMILES notation for 2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5-phenylthiophene-3-carboxamide?
The canonical SMILES for 2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5-phenylthiophene-3-carboxamide is Cc1ccc(S(=O)(=O)CCC(=O)Nc2sc(-c3ccccc3)cc2C(N)=O)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5-phenylthiophene-3-carboxamide?
The InChIKey is XRKQKEIZAUQSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S2/c1-14-7-9-16(10-8-14)29(26,27)12-11-19(24)23-21-17(20(22)25)13-18(28-21)15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H2,22,25)(H,23,24).
What are the key properties of 2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5-phenylthiophene-3-carboxamide?
2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5-phenylthiophene-3-carboxamide has a molecular weight of 428.54 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5-phenylthiophene-3-carboxamide is sourced from PubChem (CID 16857906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).