N-[4-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide

C22H21N3O3S — CID 42122098

IUPACN-[4-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
SMILESCC(C)C(=O)Nc1ccc(NC(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1
InChIInChI=1S/C22H21N3O3S/c1-14(2)20(26)23-17-9-11-18(12-10-17)24-21(27)15-5-7-16(8-6-15)25-22(28)19-4-3-13-29-19/h3-14H,1-2H3,(H,23,26)(H,24,27)(H,25,28)
InChIKeyINXPKLNCFQBHJU-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.85
Rot. Bonds6

About N-[4-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide

N-[4-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide (PubChem CID 42122098) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-[4-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
PubChem CID42122098
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC NameN-[4-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
SMILESCC(C)C(=O)Nc1ccc(NC(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1
InChIInChI=1S/C22H21N3O3S/c1-14(2)20(26)23-17-9-11-18(12-10-17)24-21(27)15-5-7-16(8-6-15)25-22(28)19-4-3-13-29-19/h3-14H,1-2H3,(H,23,26)(H,24,27)(H,25,28)
InChIKeyINXPKLNCFQBHJU-UHFFFAOYSA-N
XLogP4.85
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 46485056
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate
CID 43029169
N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]thiophene-2-carboxamide
CID 2224786
1-N,4-N-bis[4-(2-methylpropanoylamino)phenyl]benzene-1,4-dicarboxamide
CID 17188207
N-[3-methyl-1-[4-(2-methylpropanoylamino)anilino]-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 46669254
N-[4-[(thiophene-2-carbonylamino)carbamoyl]phenyl]thiophene-2-carboxamide
CID 1117998
N-(4-acetylphenyl)thiophene-2-carboxamide
CID 573780
propan-2-yl 4-(thiophene-2-carbonylamino)benzoate
CID 718334
5-[[4-(thiophene-2-carbonylamino)benzoyl]amino]benzene-1,3-dicarboxylic acid
CID 17296915
4-[[4-(2-methylpropanoylamino)benzoyl]amino]benzoic acid
CID 17172328
N-[4-[4-(thiophene-2-carbonylamino)anilino]phenyl]thiophene-2-carboxamide
CID 67687159
N-[4-[(2-hydroxy-2,3-dimethylbutyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 111483718

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide (CID 42122098) is N-[4-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide is CC(C)C(=O)Nc1ccc(NC(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1.
What is the InChIKey of N-[4-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is INXPKLNCFQBHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-14(2)20(26)23-17-9-11-18(12-10-17)24-21(27)15-5-7-16(8-6-15)25-22(28)19-4-3-13-29-19/h3-14H,1-2H3,(H,23,26)(H,24,27)(H,25,28).
What are the key properties of N-[4-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide?
N-[4-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 407.50 g/mol, XLogP of 4.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 42122098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).