methyl 3-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate

C20H21N3O5S2 — CID 74443187

About methyl 3-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate

methyl 3-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 74443187) has the molecular formula C20H21N3O5S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is methyl 3-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
• PubChem CID: 74443187
• Molecular Formula: C20H21N3O5S2
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.09
• IUPAC Name: methyl 3-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
• SMILES: COC(=O)C1Cc2ncn(Cc3ccc(OC)cc3)c2CN1S(=O)(=O)c1cccs1
• InChI: InChI=1S/C20H21N3O5S2/c1-27-15-7-5-14(6-8-15)11-22-13-21-16-10-17(20(24)28-2)23(12-18(16)22)30(25,26)19-4-3-9-29-19/h3-9,13,17H,10-12H2,1-2H3
• InChIKey: LVFNGKONIPKSBC-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 90.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.54
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?

The IUPAC name of methyl 3-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate (CID 74443187) is methyl 3-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate.

What is the SMILES notation for methyl 3-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?

The canonical SMILES for methyl 3-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate is COC(=O)C1Cc2ncn(Cc3ccc(OC)cc3)c2CN1S(=O)(=O)c1cccs1.

What is the InChIKey of methyl 3-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?

The InChIKey is LVFNGKONIPKSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S2/c1-27-15-7-5-14(6-8-15)11-22-13-21-16-10-17(20(24)28-2)23(12-18(16)22)30(25,26)19-4-3-9-29-19/h3-9,13,17H,10-12H2,1-2H3.

What are the key properties of methyl 3-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?

methyl 3-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate has a molecular weight of 447.54 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 74443187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).