N-[4-[4-amino-7-[3-(pyridin-2-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carbohydrazide

C33H31N7O2S — CID 90950378

About N-[4-[4-amino-7-[3-(pyridin-2-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carbohydrazide

N-[4-[4-amino-7-[3-(pyridin-2-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carbohydrazide (PubChem CID 90950378) has the molecular formula C33H31N7O2S and a molecular weight of 589.73 g/mol. Its IUPAC name is N-[4-[4-amino-7-[3-(pyridin-2-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carbohydrazide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-[3-(pyridin-2-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carbohydrazide
• PubChem CID: 90950378
• Molecular Formula: C33H31N7O2S
• Molecular Weight: 589.73 g/mol
• Exact Mass: 589.23
• IUPAC Name: N-[4-[4-amino-7-[3-(pyridin-2-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carbohydrazide
• SMILES: COc1cc(-c2csc3c(C=CCNCc4ccccn4)cnc(N)c23)ccc1N(N)C(=O)c1cc2ccccc2n1C
• InChI: InChI=1S/C33H31N7O2S/c1-39-26-11-4-3-8-22(26)16-28(39)33(41)40(35)27-13-12-21(17-29(27)42-2)25-20-43-31-23(18-38-32(34)30(25)31)9-7-14-36-19-24-10-5-6-15-37-24/h3-13,15-18,20,36H,14,19,35H2,1-2H3,(H2,34,38)
• InChIKey: ZOPMPMGBCDAWLW-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 124.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.73
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[3-(pyridin-2-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carbohydrazide?

The IUPAC name of N-[4-[4-amino-7-[3-(pyridin-2-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carbohydrazide (CID 90950378) is N-[4-[4-amino-7-[3-(pyridin-2-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carbohydrazide.

What is the SMILES notation for N-[4-[4-amino-7-[3-(pyridin-2-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carbohydrazide?

The canonical SMILES for N-[4-[4-amino-7-[3-(pyridin-2-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carbohydrazide is COc1cc(-c2csc3c(C=CCNCc4ccccn4)cnc(N)c23)ccc1N(N)C(=O)c1cc2ccccc2n1C.

What is the InChIKey of N-[4-[4-amino-7-[3-(pyridin-2-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carbohydrazide?

The InChIKey is ZOPMPMGBCDAWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N7O2S/c1-39-26-11-4-3-8-22(26)16-28(39)33(41)40(35)27-13-12-21(17-29(27)42-2)25-20-43-31-23(18-38-32(34)30(25)31)9-7-14-36-19-24-10-5-6-15-37-24/h3-13,15-18,20,36H,14,19,35H2,1-2H3,(H2,34,38).

What are the key properties of N-[4-[4-amino-7-[3-(pyridin-2-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carbohydrazide?

N-[4-[4-amino-7-[3-(pyridin-2-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carbohydrazide has a molecular weight of 589.73 g/mol, XLogP of 5.76, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-[3-(pyridin-2-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carbohydrazide is sourced from PubChem (CID 90950378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).