N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-5-[(E)-2-formamido-3-oxoprop-1-enyl]imino-1-methylpyrrolidine-2-carboxamide

C18H20N6O3S — CID 178138319

About N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-5-[(E)-2-formamido-3-oxoprop-1-enyl]imino-1-methylpyrrolidine-2-carboxamide

N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-5-[(E)-2-formamido-3-oxoprop-1-enyl]imino-1-methylpyrrolidine-2-carboxamide (PubChem CID 178138319) has the molecular formula C18H20N6O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-5-[(E)-2-formamido-3-oxoprop-1-enyl]imino-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-5-[(E)-2-formamido-3-oxoprop-1-enyl]imino-1-methylpyrrolidine-2-carboxamide
• PubChem CID: 178138319
• Molecular Formula: C18H20N6O3S
• Molecular Weight: 400.46 g/mol
• Exact Mass: 400.13
• IUPAC Name: N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-5-[(E)-2-formamido-3-oxoprop-1-enyl]imino-1-methylpyrrolidine-2-carboxamide
• SMILES: CN1/C(=N/C=C(\C=O)NC=O)CCC1C(=O)NCc1cc2cnc(N)cc2s1
• InChI: InChI=1S/C18H20N6O3S/c1-24-14(2-3-17(24)21-7-12(9-25)23-10-26)18(27)22-8-13-4-11-6-20-16(19)5-15(11)28-13/h4-7,9-10,14H,2-3,8H2,1H3,(H2,19,20)(H,22,27)(H,23,26)/b12-7+,21-17+
• InChIKey: SWCYWVGATZCNTG-IGCIHTSUSA-N
• XLogP: 0.77
• TPSA: 129.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.46
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-5-[(E)-2-formamido-3-oxoprop-1-enyl]imino-1-methylpyrrolidine-2-carboxamide?

The IUPAC name of N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-5-[(E)-2-formamido-3-oxoprop-1-enyl]imino-1-methylpyrrolidine-2-carboxamide (CID 178138319) is N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-5-[(E)-2-formamido-3-oxoprop-1-enyl]imino-1-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-5-[(E)-2-formamido-3-oxoprop-1-enyl]imino-1-methylpyrrolidine-2-carboxamide?

The canonical SMILES for N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-5-[(E)-2-formamido-3-oxoprop-1-enyl]imino-1-methylpyrrolidine-2-carboxamide is CN1/C(=N/C=C(\C=O)NC=O)CCC1C(=O)NCc1cc2cnc(N)cc2s1.

What is the InChIKey of N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-5-[(E)-2-formamido-3-oxoprop-1-enyl]imino-1-methylpyrrolidine-2-carboxamide?

The InChIKey is SWCYWVGATZCNTG-IGCIHTSUSA-N. The full InChI is InChI=1S/C18H20N6O3S/c1-24-14(2-3-17(24)21-7-12(9-25)23-10-26)18(27)22-8-13-4-11-6-20-16(19)5-15(11)28-13/h4-7,9-10,14H,2-3,8H2,1H3,(H2,19,20)(H,22,27)(H,23,26)/b12-7+,21-17+.

What are the key properties of N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-5-[(E)-2-formamido-3-oxoprop-1-enyl]imino-1-methylpyrrolidine-2-carboxamide?

N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-5-[(E)-2-formamido-3-oxoprop-1-enyl]imino-1-methylpyrrolidine-2-carboxamide has a molecular weight of 400.46 g/mol, XLogP of 0.77, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-5-[(E)-2-formamido-3-oxoprop-1-enyl]imino-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 178138319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).