4-amino-2-anilino-5-(2-methylidenebutanoyl)thiophene-3-carbonitrile

C16H15N3OS — CID 143283462

IUPAC4-amino-2-anilino-5-(2-methylidenebutanoyl)thiophene-3-carbonitrile
SMILESC=C(CC)C(=O)c1sc(Nc2ccccc2)c(C#N)c1N
InChIInChI=1S/C16H15N3OS/c1-3-10(2)14(20)15-13(18)12(9-17)16(21-15)19-11-7-5-4-6-8-11/h4-8,19H,2-3,18H2,1H3
InChIKeyUBVMSVVGZNYWGG-UHFFFAOYSA-N
MW297.38 g/mol
LogP4.09
Rot. Bonds5

About 4-amino-2-anilino-5-(2-methylidenebutanoyl)thiophene-3-carbonitrile

4-amino-2-anilino-5-(2-methylidenebutanoyl)thiophene-3-carbonitrile (PubChem CID 143283462) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-amino-2-anilino-5-(2-methylidenebutanoyl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-amino-2-anilino-5-(2-methylidenebutanoyl)thiophene-3-carbonitrile
PubChem CID143283462
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name4-amino-2-anilino-5-(2-methylidenebutanoyl)thiophene-3-carbonitrile
SMILESC=C(CC)C(=O)c1sc(Nc2ccccc2)c(C#N)c1N
InChIInChI=1S/C16H15N3OS/c1-3-10(2)14(20)15-13(18)12(9-17)16(21-15)19-11-7-5-4-6-8-11/h4-8,19H,2-3,18H2,1H3
InChIKeyUBVMSVVGZNYWGG-UHFFFAOYSA-N
XLogP4.09
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_B(12)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-anilino-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiophene-3-carbonitrile
CID 23945009
2-[[3-amino-4-cyano-5-(4-methylanilino)thiophene-2-carbonyl]amino]benzoic acid
CID 23832855
3-amino-5-(benzylamino)-4-cyano-N-ethylthiophene-2-carboxamide
CID 103424930
5-(adamantane-1-carbonyl)-4-amino-2-(4-methoxyanilino)thiophene-3-carbonitrile
CID 2961873
4-amino-5-benzoyl-2-(2-cyanoanilino)thiophene-3-carbonitrile
CID 4275802
2-anilino-5-(4-tert-butylbenzoyl)-4-methylthiophene-3-carbonitrile
CID 3319662
3-amino-4-cyano-5-[(2-methylphenyl)methylamino]thiophene-2-carboxamide
CID 103432089
2-anilino-4-[6-(5-anilino-2-benzoyl-4-cyanothiophen-3-yl)-2-pyridinyl]-5-benzoylthiophene-3-carbonitrile
CID 72696542
ethyl 3-amino-4-cyano-5-(methylamino)thiophene-2-carboxylate
CID 103424239
ethyl 3-amino-4-cyano-5-(2-methylprop-2-enylamino)thiophene-2-carboxylate
CID 103507365
2-anilino-4-benzoyl-5-methylsulfanylthiophene-3-carbonitrile
CID 14241481
ethyl 3-amino-5-benzoyl-4-cyanothiophene-2-carboxylate
CID 110194656

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-anilino-5-(2-methylidenebutanoyl)thiophene-3-carbonitrile?
The IUPAC name of 4-amino-2-anilino-5-(2-methylidenebutanoyl)thiophene-3-carbonitrile (CID 143283462) is 4-amino-2-anilino-5-(2-methylidenebutanoyl)thiophene-3-carbonitrile.
What is the SMILES notation for 4-amino-2-anilino-5-(2-methylidenebutanoyl)thiophene-3-carbonitrile?
The canonical SMILES for 4-amino-2-anilino-5-(2-methylidenebutanoyl)thiophene-3-carbonitrile is C=C(CC)C(=O)c1sc(Nc2ccccc2)c(C#N)c1N.
What is the InChIKey of 4-amino-2-anilino-5-(2-methylidenebutanoyl)thiophene-3-carbonitrile?
The InChIKey is UBVMSVVGZNYWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-3-10(2)14(20)15-13(18)12(9-17)16(21-15)19-11-7-5-4-6-8-11/h4-8,19H,2-3,18H2,1H3.
What are the key properties of 4-amino-2-anilino-5-(2-methylidenebutanoyl)thiophene-3-carbonitrile?
4-amino-2-anilino-5-(2-methylidenebutanoyl)thiophene-3-carbonitrile has a molecular weight of 297.38 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-anilino-5-(2-methylidenebutanoyl)thiophene-3-carbonitrile is sourced from PubChem (CID 143283462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).