tert-butyl 2-amino-3-(4-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-(4-methylphenyl)-3-oxopropanenitrile

C30H33N3O4S — CID 158947637

About tert-butyl 2-amino-3-(4-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-(4-methylphenyl)-3-oxopropanenitrile

tert-butyl 2-amino-3-(4-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-(4-methylphenyl)-3-oxopropanenitrile (PubChem CID 158947637) has the molecular formula C30H33N3O4S and a molecular weight of 531.68 g/mol. Its IUPAC name is tert-butyl 2-amino-3-(4-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-(4-methylphenyl)-3-oxopropanenitrile.

Molecular Properties

• Compound Name: tert-butyl 2-amino-3-(4-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-(4-methylphenyl)-3-oxopropanenitrile
• PubChem CID: 158947637
• Molecular Formula: C30H33N3O4S
• Molecular Weight: 531.68 g/mol
• Exact Mass: 531.22
• IUPAC Name: tert-butyl 2-amino-3-(4-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-(4-methylphenyl)-3-oxopropanenitrile
• SMILES: Cc1ccc(C(=O)CC#N)cc1.Cc1ccc(C(=O)c2c(N)sc3c2CCN(C(=O)OC(C)(C)C)C3)cc1
• InChI: InChI=1S/C20H24N2O3S.C10H9NO/c1-12-5-7-13(8-6-12)17(23)16-14-9-10-22(11-15(14)26-18(16)21)19(24)25-20(2,3)4;1-8-2-4-9(5-3-8)10(12)6-7-11/h5-8H,9-11,21H2,1-4H3;2-5H,6H2,1H3
• InChIKey: JLADXINWNSGMJK-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 113.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.68
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-(4-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-(4-methylphenyl)-3-oxopropanenitrile?

The IUPAC name of tert-butyl 2-amino-3-(4-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-(4-methylphenyl)-3-oxopropanenitrile (CID 158947637) is tert-butyl 2-amino-3-(4-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-(4-methylphenyl)-3-oxopropanenitrile.

What is the SMILES notation for tert-butyl 2-amino-3-(4-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-(4-methylphenyl)-3-oxopropanenitrile?

The canonical SMILES for tert-butyl 2-amino-3-(4-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-(4-methylphenyl)-3-oxopropanenitrile is Cc1ccc(C(=O)CC#N)cc1.Cc1ccc(C(=O)c2c(N)sc3c2CCN(C(=O)OC(C)(C)C)C3)cc1.

What is the InChIKey of tert-butyl 2-amino-3-(4-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-(4-methylphenyl)-3-oxopropanenitrile?

The InChIKey is JLADXINWNSGMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S.C10H9NO/c1-12-5-7-13(8-6-12)17(23)16-14-9-10-22(11-15(14)26-18(16)21)19(24)25-20(2,3)4;1-8-2-4-9(5-3-8)10(12)6-7-11/h5-8H,9-11,21H2,1-4H3;2-5H,6H2,1H3.

What are the key properties of tert-butyl 2-amino-3-(4-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-(4-methylphenyl)-3-oxopropanenitrile?

tert-butyl 2-amino-3-(4-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-(4-methylphenyl)-3-oxopropanenitrile has a molecular weight of 531.68 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-amino-3-(4-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-(4-methylphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 158947637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).