2-amino-4-methyl-5-[4-(2-methylpropanoylamino)phenyl]thiophene-3-carboxylic acid

C16H18N2O3S — CID 18458626

IUPAC2-amino-4-methyl-5-[4-(2-methylpropanoylamino)phenyl]thiophene-3-carboxylic acid
SMILESCc1c(-c2ccc(NC(=O)C(C)C)cc2)sc(N)c1C(=O)O
InChIInChI=1S/C16H18N2O3S/c1-8(2)15(19)18-11-6-4-10(5-7-11)13-9(3)12(16(20)21)14(17)22-13/h4-8H,17H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyQPOPUCITRHLVJE-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.60
Rot. Bonds4

About 2-amino-4-methyl-5-[4-(2-methylpropanoylamino)phenyl]thiophene-3-carboxylic acid

2-amino-4-methyl-5-[4-(2-methylpropanoylamino)phenyl]thiophene-3-carboxylic acid (PubChem CID 18458626) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-amino-4-methyl-5-[4-(2-methylpropanoylamino)phenyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-amino-4-methyl-5-[4-(2-methylpropanoylamino)phenyl]thiophene-3-carboxylic acid
PubChem CID18458626
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name2-amino-4-methyl-5-[4-(2-methylpropanoylamino)phenyl]thiophene-3-carboxylic acid
SMILESCc1c(-c2ccc(NC(=O)C(C)C)cc2)sc(N)c1C(=O)O
InChIInChI=1S/C16H18N2O3S/c1-8(2)15(19)18-11-6-4-10(5-7-11)13-9(3)12(16(20)21)14(17)22-13/h4-8H,17H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyQPOPUCITRHLVJE-UHFFFAOYSA-N
XLogP3.60
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-methyl-2-[[(E)-4-methyl-3-oxopent-1-enyl]amino]-5-[4-(2-methylpropanoylamino)phenyl]thiophene-3-carboxylate
CID 70116778
N-[4-[[2-amino-2-(4-methylphenyl)acetyl]amino]phenyl]-2-methylpropanamide
CID 120666693
4-[[4-(2-methylpropanoylamino)benzoyl]amino]benzoic acid
CID 17172328
N-[4-[(2-anilino-2-oxoethyl)amino]phenyl]-2-methylpropanamide
CID 54830466
N-[4-(2-chloropropanoylamino)phenyl]-2-methylpropanamide
CID 43346560
1-N,4-N-bis[4-(2-methylpropanoylamino)phenyl]benzene-1,4-dicarboxamide
CID 17188207
N-[4-(hydrazinecarbonyl)phenyl]-2-methylpropanamide
CID 952336
N-(4-carbamothioylphenyl)-2-methylpropanamide
CID 24694083
N-[4-(butan-2-ylamino)phenyl]-2-methylpropanamide
CID 43683753
2-amino-5-(4-methoxyphenyl)-4-methyl-N-propylthiophene-3-carboxamide
CID 63273246
2-methyl-N-[4-[[2-(propan-2-ylamino)acetyl]amino]phenyl]propanamide
CID 54818036
N-[4-(4-aminophenyl)phenyl]-2-chloropropanamide
CID 18877630

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methyl-5-[4-(2-methylpropanoylamino)phenyl]thiophene-3-carboxylic acid?
The IUPAC name of 2-amino-4-methyl-5-[4-(2-methylpropanoylamino)phenyl]thiophene-3-carboxylic acid (CID 18458626) is 2-amino-4-methyl-5-[4-(2-methylpropanoylamino)phenyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-amino-4-methyl-5-[4-(2-methylpropanoylamino)phenyl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-amino-4-methyl-5-[4-(2-methylpropanoylamino)phenyl]thiophene-3-carboxylic acid is Cc1c(-c2ccc(NC(=O)C(C)C)cc2)sc(N)c1C(=O)O.
What is the InChIKey of 2-amino-4-methyl-5-[4-(2-methylpropanoylamino)phenyl]thiophene-3-carboxylic acid?
The InChIKey is QPOPUCITRHLVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-8(2)15(19)18-11-6-4-10(5-7-11)13-9(3)12(16(20)21)14(17)22-13/h4-8H,17H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 2-amino-4-methyl-5-[4-(2-methylpropanoylamino)phenyl]thiophene-3-carboxylic acid?
2-amino-4-methyl-5-[4-(2-methylpropanoylamino)phenyl]thiophene-3-carboxylic acid has a molecular weight of 318.40 g/mol, XLogP of 3.60, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methyl-5-[4-(2-methylpropanoylamino)phenyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 18458626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).