3,6-diamino-4-[3-[3-[(2-aminoacetyl)amino]phenyl]-4-methoxyphenyl]-5-cyanothieno[2,3-b]pyridine-2-carboxamide

C24H21N7O3S — CID 67348331

About 3,6-diamino-4-[3-[3-[(2-aminoacetyl)amino]phenyl]-4-methoxyphenyl]-5-cyanothieno[2,3-b]pyridine-2-carboxamide

3,6-diamino-4-[3-[3-[(2-aminoacetyl)amino]phenyl]-4-methoxyphenyl]-5-cyanothieno[2,3-b]pyridine-2-carboxamide (PubChem CID 67348331) has the molecular formula C24H21N7O3S and a molecular weight of 487.55 g/mol. Its IUPAC name is 3,6-diamino-4-[3-[3-[(2-aminoacetyl)amino]phenyl]-4-methoxyphenyl]-5-cyanothieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3,6-diamino-4-[3-[3-[(2-aminoacetyl)amino]phenyl]-4-methoxyphenyl]-5-cyanothieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 67348331
• Molecular Formula: C24H21N7O3S
• Molecular Weight: 487.55 g/mol
• Exact Mass: 487.14
• IUPAC Name: 3,6-diamino-4-[3-[3-[(2-aminoacetyl)amino]phenyl]-4-methoxyphenyl]-5-cyanothieno[2,3-b]pyridine-2-carboxamide
• SMILES: COc1ccc(-c2c(C#N)c(N)nc3sc(C(N)=O)c(N)c23)cc1-c1cccc(NC(=O)CN)c1
• InChI: InChI=1S/C24H21N7O3S/c1-34-16-6-5-12(8-14(16)11-3-2-4-13(7-11)30-17(32)10-26)18-15(9-25)22(28)31-24-19(18)20(27)21(35-24)23(29)33/h2-8H,10,26-27H2,1H3,(H2,28,31)(H2,29,33)(H,30,32)
• InChIKey: UVQSAJHHDARTJS-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 196.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.55
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-4-[3-[3-[(2-aminoacetyl)amino]phenyl]-4-methoxyphenyl]-5-cyanothieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3,6-diamino-4-[3-[3-[(2-aminoacetyl)amino]phenyl]-4-methoxyphenyl]-5-cyanothieno[2,3-b]pyridine-2-carboxamide (CID 67348331) is 3,6-diamino-4-[3-[3-[(2-aminoacetyl)amino]phenyl]-4-methoxyphenyl]-5-cyanothieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3,6-diamino-4-[3-[3-[(2-aminoacetyl)amino]phenyl]-4-methoxyphenyl]-5-cyanothieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3,6-diamino-4-[3-[3-[(2-aminoacetyl)amino]phenyl]-4-methoxyphenyl]-5-cyanothieno[2,3-b]pyridine-2-carboxamide is COc1ccc(-c2c(C#N)c(N)nc3sc(C(N)=O)c(N)c23)cc1-c1cccc(NC(=O)CN)c1.

What is the InChIKey of 3,6-diamino-4-[3-[3-[(2-aminoacetyl)amino]phenyl]-4-methoxyphenyl]-5-cyanothieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is UVQSAJHHDARTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O3S/c1-34-16-6-5-12(8-14(16)11-3-2-4-13(7-11)30-17(32)10-26)18-15(9-25)22(28)31-24-19(18)20(27)21(35-24)23(29)33/h2-8H,10,26-27H2,1H3,(H2,28,31)(H2,29,33)(H,30,32).

What are the key properties of 3,6-diamino-4-[3-[3-[(2-aminoacetyl)amino]phenyl]-4-methoxyphenyl]-5-cyanothieno[2,3-b]pyridine-2-carboxamide?

3,6-diamino-4-[3-[3-[(2-aminoacetyl)amino]phenyl]-4-methoxyphenyl]-5-cyanothieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 487.55 g/mol, XLogP of 2.67, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-diamino-4-[3-[3-[(2-aminoacetyl)amino]phenyl]-4-methoxyphenyl]-5-cyanothieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 67348331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).