methyl 3-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-5-phenylthiophene-2-carboxylate

C25H26N2O5S2 — CID 4571224

IUPACmethyl 3-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C25H26N2O5S2/c1-32-25(29)23-21(17-22(33-23)18-9-5-4-6-10-18)26-24(28)19-11-13-20(14-12-19)34(30,31)27-15-7-2-3-8-16-27/h4-6,9-14,17H,2-3,7-8,15-16H2,1H3,(H,26,28)
InChIKeyUITFHADNPQSWOW-UHFFFAOYSA-N
MW498.63 g/mol
LogP5.02
Rot. Bonds6

About methyl 3-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-5-phenylthiophene-2-carboxylate

methyl 3-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-5-phenylthiophene-2-carboxylate (PubChem CID 4571224) has the molecular formula C25H26N2O5S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is methyl 3-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-5-phenylthiophene-2-carboxylate
PubChem CID4571224
Molecular FormulaC25H26N2O5S2
Molecular Weight498.63 g/mol
Exact Mass498.13
IUPAC Namemethyl 3-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C25H26N2O5S2/c1-32-25(29)23-21(17-22(33-23)18-9-5-4-6-10-18)26-24(28)19-11-13-20(14-12-19)34(30,31)27-15-7-2-3-8-16-27/h4-6,9-14,17H,2-3,7-8,15-16H2,1H3,(H,26,28)
InChIKeyUITFHADNPQSWOW-UHFFFAOYSA-N
XLogP5.02
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 3-acetamido-5-phenylthiophene-2-carboxylate
CID 4114774
Methyl 3-({[4-(acetylamino)phenyl]sulfonyl}amino)-4-methylthiophene-2-carboxylate
CID 2808335
Ethyl 3-({[1-(thien-2-ylsulfonyl)piperidin-4-yl]carbonyl}amino)benzoate
CID 3237508
Methyl 2-[(4-methyl-3-{[(2-methylphenyl)amino]sulfonyl}benzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1253197
methyl 2-[[2-(N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2467179
Methyl 3-(4-fluorobenzamido)-5-phenylthiophene-2-carboxylate
CID 3669658
ethyl 3-(4-(N,N-bis(2-methoxyethyl)sulfamoyl)benzamido)-5-phenylthiophene-2-carboxylate
CID 4048244
Methyl 3-(4-((3,5-dimethylpiperidin-1-yl)sulfonyl)benzamido)benzo[b]thiophene-2-carboxylate
CID 4419430
Ethyl 2-(4-(morpholinosulfonyl)benzamido)-4-phenylthiophene-3-carboxylate
CID 4662247
Methyl 3-(4-((3-methylpiperidin-1-yl)sulfonyl)benzamido)benzo[b]thiophene-2-carboxylate
CID 5164450
Methyl 3-[{2-[(2-ethylphenyl)amino]-2-oxoethyl}(phenyl)sulfamoyl]thiophene-2-carboxylate
CID 16026570
Methyl 3-[(3-fluorobenzoyl)amino]-5-phenylthiophene-2-carboxylate
CID 16012543

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-5-phenylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-5-phenylthiophene-2-carboxylate (CID 4571224) is methyl 3-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-5-phenylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-5-phenylthiophene-2-carboxylate is COC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of methyl 3-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-5-phenylthiophene-2-carboxylate?
The InChIKey is UITFHADNPQSWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S2/c1-32-25(29)23-21(17-22(33-23)18-9-5-4-6-10-18)26-24(28)19-11-13-20(14-12-19)34(30,31)27-15-7-2-3-8-16-27/h4-6,9-14,17H,2-3,7-8,15-16H2,1H3,(H,26,28).
What are the key properties of methyl 3-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-5-phenylthiophene-2-carboxylate?
methyl 3-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-5-phenylthiophene-2-carboxylate has a molecular weight of 498.63 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 4571224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).