methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate

C38H31N5O4S2 — CID 146634473

About methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate

methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146634473) has the molecular formula C38H31N5O4S2 and a molecular weight of 685.83 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate
• PubChem CID: 146634473
• Molecular Formula: C38H31N5O4S2
• Molecular Weight: 685.83 g/mol
• Exact Mass: 685.18
• IUPAC Name: methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate
• SMILES: COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cc(-c3csc(C)n3)ccn1)n2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C38H31N5O4S2/c1-26-41-34(25-48-26)29-18-19-39-33(20-29)35-21-31-32(38(44)47-2)22-40-37(36(31)43(35)49(45,46)30-16-10-5-11-17-30)42(23-27-12-6-3-7-13-27)24-28-14-8-4-9-15-28/h3-22,25H,23-24H2,1-2H3
• InChIKey: ZQEFICYZOPUTHQ-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 107.28 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.83
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate?

The IUPAC name of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146634473) is methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate.

What is the SMILES notation for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate?

The canonical SMILES for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cc(-c3csc(C)n3)ccn1)n2S(=O)(=O)c1ccccc1.

What is the InChIKey of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate?

The InChIKey is ZQEFICYZOPUTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31N5O4S2/c1-26-41-34(25-48-26)29-18-19-39-33(20-29)35-21-31-32(38(44)47-2)22-40-37(36(31)43(35)49(45,46)30-16-10-5-11-17-30)42(23-27-12-6-3-7-13-27)24-28-14-8-4-9-15-28/h3-22,25H,23-24H2,1-2H3.

What are the key properties of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate?

methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 685.83 g/mol, XLogP of 7.76, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146634473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).