[4-[4-(3-amino-6-pentylthieno[2,3-b]pyridine-2-carbonyl)phenyl]phenyl]-(3-amino-6-pentylthieno[2,3-b]pyridin-2-yl)methanone

C38H38N4O2S2 — CID 4085850

About [4-[4-(3-amino-6-pentylthieno[2,3-b]pyridine-2-carbonyl)phenyl]phenyl]-(3-amino-6-pentylthieno[2,3-b]pyridin-2-yl)methanone

[4-[4-(3-amino-6-pentylthieno[2,3-b]pyridine-2-carbonyl)phenyl]phenyl]-(3-amino-6-pentylthieno[2,3-b]pyridin-2-yl)methanone (PubChem CID 4085850) has the molecular formula C38H38N4O2S2 and a molecular weight of 646.88 g/mol. Its IUPAC name is [4-[4-(3-amino-6-pentylthieno[2,3-b]pyridine-2-carbonyl)phenyl]phenyl]-(3-amino-6-pentylthieno[2,3-b]pyridin-2-yl)methanone.

Molecular Properties

• Compound Name: [4-[4-(3-amino-6-pentylthieno[2,3-b]pyridine-2-carbonyl)phenyl]phenyl]-(3-amino-6-pentylthieno[2,3-b]pyridin-2-yl)methanone
• PubChem CID: 4085850
• Molecular Formula: C38H38N4O2S2
• Molecular Weight: 646.88 g/mol
• Exact Mass: 646.24
• IUPAC Name: [4-[4-(3-amino-6-pentylthieno[2,3-b]pyridine-2-carbonyl)phenyl]phenyl]-(3-amino-6-pentylthieno[2,3-b]pyridin-2-yl)methanone
• SMILES: CCCCCc1ccc2c(N)c(C(=O)c3ccc(-c4ccc(C(=O)c5sc6nc(CCCCC)ccc6c5N)cc4)cc3)sc2n1
• InChI: InChI=1S/C38H38N4O2S2/c1-3-5-7-9-27-19-21-29-31(39)35(45-37(29)41-27)33(43)25-15-11-23(12-16-25)24-13-17-26(18-14-24)34(44)36-32(40)30-22-20-28(10-8-6-4-2)42-38(30)46-36/h11-22H,3-10,39-40H2,1-2H3
• InChIKey: KIJYNOYFIIULFE-UHFFFAOYSA-N
• XLogP: 9.66
• TPSA: 111.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.88
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-amino-6-pentylthieno[2,3-b]pyridine-2-carbonyl)phenyl]phenyl]-(3-amino-6-pentylthieno[2,3-b]pyridin-2-yl)methanone?

The IUPAC name of [4-[4-(3-amino-6-pentylthieno[2,3-b]pyridine-2-carbonyl)phenyl]phenyl]-(3-amino-6-pentylthieno[2,3-b]pyridin-2-yl)methanone (CID 4085850) is [4-[4-(3-amino-6-pentylthieno[2,3-b]pyridine-2-carbonyl)phenyl]phenyl]-(3-amino-6-pentylthieno[2,3-b]pyridin-2-yl)methanone.

What is the SMILES notation for [4-[4-(3-amino-6-pentylthieno[2,3-b]pyridine-2-carbonyl)phenyl]phenyl]-(3-amino-6-pentylthieno[2,3-b]pyridin-2-yl)methanone?

The canonical SMILES for [4-[4-(3-amino-6-pentylthieno[2,3-b]pyridine-2-carbonyl)phenyl]phenyl]-(3-amino-6-pentylthieno[2,3-b]pyridin-2-yl)methanone is CCCCCc1ccc2c(N)c(C(=O)c3ccc(-c4ccc(C(=O)c5sc6nc(CCCCC)ccc6c5N)cc4)cc3)sc2n1.

What is the InChIKey of [4-[4-(3-amino-6-pentylthieno[2,3-b]pyridine-2-carbonyl)phenyl]phenyl]-(3-amino-6-pentylthieno[2,3-b]pyridin-2-yl)methanone?

The InChIKey is KIJYNOYFIIULFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N4O2S2/c1-3-5-7-9-27-19-21-29-31(39)35(45-37(29)41-27)33(43)25-15-11-23(12-16-25)24-13-17-26(18-14-24)34(44)36-32(40)30-22-20-28(10-8-6-4-2)42-38(30)46-36/h11-22H,3-10,39-40H2,1-2H3.

What are the key properties of [4-[4-(3-amino-6-pentylthieno[2,3-b]pyridine-2-carbonyl)phenyl]phenyl]-(3-amino-6-pentylthieno[2,3-b]pyridin-2-yl)methanone?

[4-[4-(3-amino-6-pentylthieno[2,3-b]pyridine-2-carbonyl)phenyl]phenyl]-(3-amino-6-pentylthieno[2,3-b]pyridin-2-yl)methanone has a molecular weight of 646.88 g/mol, XLogP of 9.66, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(3-amino-6-pentylthieno[2,3-b]pyridine-2-carbonyl)phenyl]phenyl]-(3-amino-6-pentylthieno[2,3-b]pyridin-2-yl)methanone is sourced from PubChem (CID 4085850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).