5-(adamantane-1-carbonyl)-4-amino-2-(4-methoxyanilino)thiophene-3-carbonitrile

C23H25N3O2S — CID 2961873

IUPAC5-(adamantane-1-carbonyl)-4-amino-2-(4-methoxyanilino)thiophene-3-carbonitrile
SMILESCOc1ccc(Nc2sc(C(=O)C34CC5CC(CC(C5)C3)C4)c(N)c2C#N)cc1
InChIInChI=1S/C23H25N3O2S/c1-28-17-4-2-16(3-5-17)26-22-18(12-24)19(25)20(29-22)21(27)23-9-13-6-14(10-23)8-15(7-13)11-23/h2-5,13-15,26H,6-11,25H2,1H3
InChIKeyLXDNRODYYXUWHP-UHFFFAOYSA-N
MW407.54 g/mol
LogP5.35
Rot. Bonds5

About 5-(adamantane-1-carbonyl)-4-amino-2-(4-methoxyanilino)thiophene-3-carbonitrile

5-(adamantane-1-carbonyl)-4-amino-2-(4-methoxyanilino)thiophene-3-carbonitrile (PubChem CID 2961873) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 5-(adamantane-1-carbonyl)-4-amino-2-(4-methoxyanilino)thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-(adamantane-1-carbonyl)-4-amino-2-(4-methoxyanilino)thiophene-3-carbonitrile
PubChem CID2961873
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name5-(adamantane-1-carbonyl)-4-amino-2-(4-methoxyanilino)thiophene-3-carbonitrile
SMILESCOc1ccc(Nc2sc(C(=O)C34CC5CC(CC(C5)C3)C4)c(N)c2C#N)cc1
InChIInChI=1S/C23H25N3O2S/c1-28-17-4-2-16(3-5-17)26-22-18(12-24)19(25)20(29-22)21(27)23-9-13-6-14(10-23)8-15(7-13)11-23/h2-5,13-15,26H,6-11,25H2,1H3
InChIKeyLXDNRODYYXUWHP-UHFFFAOYSA-N
XLogP5.35
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(adamantane-1-carbonyl)-4-amino-2-(4-methoxyanilino)thiophene-3-carbonitrile?
The IUPAC name of 5-(adamantane-1-carbonyl)-4-amino-2-(4-methoxyanilino)thiophene-3-carbonitrile (CID 2961873) is 5-(adamantane-1-carbonyl)-4-amino-2-(4-methoxyanilino)thiophene-3-carbonitrile.
What is the SMILES notation for 5-(adamantane-1-carbonyl)-4-amino-2-(4-methoxyanilino)thiophene-3-carbonitrile?
The canonical SMILES for 5-(adamantane-1-carbonyl)-4-amino-2-(4-methoxyanilino)thiophene-3-carbonitrile is COc1ccc(Nc2sc(C(=O)C34CC5CC(CC(C5)C3)C4)c(N)c2C#N)cc1.
What is the InChIKey of 5-(adamantane-1-carbonyl)-4-amino-2-(4-methoxyanilino)thiophene-3-carbonitrile?
The InChIKey is LXDNRODYYXUWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-28-17-4-2-16(3-5-17)26-22-18(12-24)19(25)20(29-22)21(27)23-9-13-6-14(10-23)8-15(7-13)11-23/h2-5,13-15,26H,6-11,25H2,1H3.
What are the key properties of 5-(adamantane-1-carbonyl)-4-amino-2-(4-methoxyanilino)thiophene-3-carbonitrile?
5-(adamantane-1-carbonyl)-4-amino-2-(4-methoxyanilino)thiophene-3-carbonitrile has a molecular weight of 407.54 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(adamantane-1-carbonyl)-4-amino-2-(4-methoxyanilino)thiophene-3-carbonitrile is sourced from PubChem (CID 2961873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).