methyl 4-carbamoyl-5-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-methylthiophene-2-carboxylate

C21H27N3O6S2 — CID 44918674

IUPACmethyl 4-carbamoyl-5-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc(C(=O)OC)c(C)c2C(N)=O)cc1
InChIInChI=1S/C21H27N3O6S2/c1-5-11-24(12-6-2)32(28,29)15-9-7-14(8-10-15)19(26)23-20-16(18(22)25)13(3)17(31-20)21(27)30-4/h7-10H,5-6,11-12H2,1-4H3,(H2,22,25)(H,23,26)
InChIKeyCPQGLRZTSNBAQW-UHFFFAOYSA-N
MW481.60 g/mol
LogP3.01
Rot. Bonds10

About methyl 4-carbamoyl-5-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-methylthiophene-2-carboxylate

methyl 4-carbamoyl-5-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-methylthiophene-2-carboxylate (PubChem CID 44918674) has the molecular formula C21H27N3O6S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is methyl 4-carbamoyl-5-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-carbamoyl-5-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-methylthiophene-2-carboxylate
PubChem CID44918674
Molecular FormulaC21H27N3O6S2
Molecular Weight481.60 g/mol
Exact Mass481.13
IUPAC Namemethyl 4-carbamoyl-5-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc(C(=O)OC)c(C)c2C(N)=O)cc1
InChIInChI=1S/C21H27N3O6S2/c1-5-11-24(12-6-2)32(28,29)15-9-7-14(8-10-15)19(26)23-20-16(18(22)25)13(3)17(31-20)21(27)30-4/h7-10H,5-6,11-12H2,1-4H3,(H2,22,25)(H,23,26)
InChIKeyCPQGLRZTSNBAQW-UHFFFAOYSA-N
XLogP3.01
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-carbamoyl-5-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of methyl 4-carbamoyl-5-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-methylthiophene-2-carboxylate (CID 44918674) is methyl 4-carbamoyl-5-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-carbamoyl-5-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-carbamoyl-5-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-methylthiophene-2-carboxylate is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc(C(=O)OC)c(C)c2C(N)=O)cc1.
What is the InChIKey of methyl 4-carbamoyl-5-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-methylthiophene-2-carboxylate?
The InChIKey is CPQGLRZTSNBAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6S2/c1-5-11-24(12-6-2)32(28,29)15-9-7-14(8-10-15)19(26)23-20-16(18(22)25)13(3)17(31-20)21(27)30-4/h7-10H,5-6,11-12H2,1-4H3,(H2,22,25)(H,23,26).
What are the key properties of methyl 4-carbamoyl-5-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-methylthiophene-2-carboxylate?
methyl 4-carbamoyl-5-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-methylthiophene-2-carboxylate has a molecular weight of 481.60 g/mol, XLogP of 3.01, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-carbamoyl-5-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 44918674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).