3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-(2-methoxy-3-pyridinyl)thiophene-2-sulfonamide

C27H27N5O3S2 — CID 138707114

About 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-(2-methoxy-3-pyridinyl)thiophene-2-sulfonamide

3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-(2-methoxy-3-pyridinyl)thiophene-2-sulfonamide (PubChem CID 138707114) has the molecular formula C27H27N5O3S2 and a molecular weight of 533.68 g/mol. Its IUPAC name is 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-(2-methoxy-3-pyridinyl)thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-(2-methoxy-3-pyridinyl)thiophene-2-sulfonamide
• PubChem CID: 138707114
• Molecular Formula: C27H27N5O3S2
• Molecular Weight: 533.68 g/mol
• Exact Mass: 533.16
• IUPAC Name: 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-(2-methoxy-3-pyridinyl)thiophene-2-sulfonamide
• SMILES: CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2cc(-c3cccnc3OC)sc2S(N)(=O)=O)cc1
• InChI: InChI=1S/C27H27N5O3S2/c1-5-23-31-24-16(2)13-17(3)30-25(24)32(23)15-18-8-10-19(11-9-18)21-14-22(36-27(21)37(28,33)34)20-7-6-12-29-26(20)35-4/h6-14H,5,15H2,1-4H3,(H2,28,33,34)
• InChIKey: ALWIZHQBMKGJKI-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 112.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.68
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-(2-methoxy-3-pyridinyl)thiophene-2-sulfonamide?

The IUPAC name of 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-(2-methoxy-3-pyridinyl)thiophene-2-sulfonamide (CID 138707114) is 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-(2-methoxy-3-pyridinyl)thiophene-2-sulfonamide.

What is the SMILES notation for 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-(2-methoxy-3-pyridinyl)thiophene-2-sulfonamide?

The canonical SMILES for 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-(2-methoxy-3-pyridinyl)thiophene-2-sulfonamide is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2cc(-c3cccnc3OC)sc2S(N)(=O)=O)cc1.

What is the InChIKey of 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-(2-methoxy-3-pyridinyl)thiophene-2-sulfonamide?

The InChIKey is ALWIZHQBMKGJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3S2/c1-5-23-31-24-16(2)13-17(3)30-25(24)32(23)15-18-8-10-19(11-9-18)21-14-22(36-27(21)37(28,33)34)20-7-6-12-29-26(20)35-4/h6-14H,5,15H2,1-4H3,(H2,28,33,34).

What are the key properties of 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-(2-methoxy-3-pyridinyl)thiophene-2-sulfonamide?

3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-(2-methoxy-3-pyridinyl)thiophene-2-sulfonamide has a molecular weight of 533.68 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-(2-methoxy-3-pyridinyl)thiophene-2-sulfonamide is sourced from PubChem (CID 138707114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).