4-amino-5-(4-methoxybenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile

C16H17N3O2S — CID 43831079

IUPAC4-amino-5-(4-methoxybenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile
SMILESCOc1ccc(C(=O)c2sc(NC(C)C)c(C#N)c2N)cc1
InChIInChI=1S/C16H17N3O2S/c1-9(2)19-16-12(8-17)13(18)15(22-16)14(20)10-4-6-11(21-3)7-5-10/h4-7,9,19H,18H2,1-3H3
InChIKeyZKNXQBCWJRCLQQ-UHFFFAOYSA-N
MW315.40 g/mol
LogP3.26
Rot. Bonds5

About 4-amino-5-(4-methoxybenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile

4-amino-5-(4-methoxybenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile (PubChem CID 43831079) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 4-amino-5-(4-methoxybenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-amino-5-(4-methoxybenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile
PubChem CID43831079
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name4-amino-5-(4-methoxybenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile
SMILESCOc1ccc(C(=O)c2sc(NC(C)C)c(C#N)c2N)cc1
InChIInChI=1S/C16H17N3O2S/c1-9(2)19-16-12(8-17)13(18)15(22-16)14(20)10-4-6-11(21-3)7-5-10/h4-7,9,19H,18H2,1-3H3
InChIKeyZKNXQBCWJRCLQQ-UHFFFAOYSA-N
XLogP3.26
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-amino-5-(4-methoxybenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(4-methoxybenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile?
The IUPAC name of 4-amino-5-(4-methoxybenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile (CID 43831079) is 4-amino-5-(4-methoxybenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile.
What is the SMILES notation for 4-amino-5-(4-methoxybenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile?
The canonical SMILES for 4-amino-5-(4-methoxybenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile is COc1ccc(C(=O)c2sc(NC(C)C)c(C#N)c2N)cc1.
What is the InChIKey of 4-amino-5-(4-methoxybenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile?
The InChIKey is ZKNXQBCWJRCLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-9(2)19-16-12(8-17)13(18)15(22-16)14(20)10-4-6-11(21-3)7-5-10/h4-7,9,19H,18H2,1-3H3.
What are the key properties of 4-amino-5-(4-methoxybenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile?
4-amino-5-(4-methoxybenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile has a molecular weight of 315.40 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(4-methoxybenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile is sourced from PubChem (CID 43831079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).