4-(2-bromo-4-pyridinyl)-2-methyl-1,3-thiazole;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-tributylstannylpyrrolo[2,3-c]pyridine-4-carboxylate

C88H89BrN10O8S4Sn — CID 159129898

About 4-(2-bromo-4-pyridinyl)-2-methyl-1,3-thiazole;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-tributylstannylpyrrolo[2,3-c]pyridine-4-carboxylate

4-(2-bromo-4-pyridinyl)-2-methyl-1,3-thiazole;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-tributylstannylpyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 159129898) has the molecular formula C88H89BrN10O8S4Sn and a molecular weight of 1741.62 g/mol. Its IUPAC name is 4-(2-bromo-4-pyridinyl)-2-methyl-1,3-thiazole;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-tributylstannylpyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: 4-(2-bromo-4-pyridinyl)-2-methyl-1,3-thiazole;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-tributylstannylpyrrolo[2,3-c]pyridine-4-carboxylate
• PubChem CID: 159129898
• Molecular Formula: C88H89BrN10O8S4Sn
• Molecular Weight: 1741.62 g/mol
• Exact Mass: 1740.40
• IUPAC Name: 4-(2-bromo-4-pyridinyl)-2-methyl-1,3-thiazole;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-tributylstannylpyrrolo[2,3-c]pyridine-4-carboxylate
• SMILES: CCCC[Sn](CCCC)(CCCC)c1cc2c(C(=O)OC)cnc(N(Cc3ccccc3)Cc3ccccc3)c2n1S(=O)(=O)c1ccccc1.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cc(-c3csc(C)n3)ccn1)n2S(=O)(=O)c1ccccc1.Cc1nc(-c2ccnc(Br)c2)cs1
• InChI: InChI=1S/C38H31N5O4S2.C29H24N3O4S.C9H7BrN2S.3C4H9.Sn/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;1-36-29(33)26-19-30-28(27-25(26)17-18-32(27)37(34,35)24-15-9-4-10-16-24)31(20-22-11-5-2-6-12-22)21-23-13-7-3-8-14-23;1-6-12-8(5-13-6)7-2-3-11-9(10)4-7;3*1-3-4-2;/h3-22,25H,23-24H2,1-2H3;2-17,19H,20-21H2,1H3;2-5H,1H3;3*1,3-4H2,2H3
• InChIKey: KGTFMXGEVTZCGZ-UHFFFAOYSA-N
• XLogP: 20.36
• TPSA: 214.56 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 29
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1741.62
LogP ≤ 5	20.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-pyridinyl)-2-methyl-1,3-thiazole;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-tributylstannylpyrrolo[2,3-c]pyridine-4-carboxylate?

The IUPAC name of 4-(2-bromo-4-pyridinyl)-2-methyl-1,3-thiazole;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-tributylstannylpyrrolo[2,3-c]pyridine-4-carboxylate (CID 159129898) is 4-(2-bromo-4-pyridinyl)-2-methyl-1,3-thiazole;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-tributylstannylpyrrolo[2,3-c]pyridine-4-carboxylate.

What is the SMILES notation for 4-(2-bromo-4-pyridinyl)-2-methyl-1,3-thiazole;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-tributylstannylpyrrolo[2,3-c]pyridine-4-carboxylate?

The canonical SMILES for 4-(2-bromo-4-pyridinyl)-2-methyl-1,3-thiazole;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-tributylstannylpyrrolo[2,3-c]pyridine-4-carboxylate is CCCC[Sn](CCCC)(CCCC)c1cc2c(C(=O)OC)cnc(N(Cc3ccccc3)Cc3ccccc3)c2n1S(=O)(=O)c1ccccc1.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cc(-c3csc(C)n3)ccn1)n2S(=O)(=O)c1ccccc1.Cc1nc(-c2ccnc(Br)c2)cs1.

What is the InChIKey of 4-(2-bromo-4-pyridinyl)-2-methyl-1,3-thiazole;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-tributylstannylpyrrolo[2,3-c]pyridine-4-carboxylate?

The InChIKey is KGTFMXGEVTZCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31N5O4S2.C29H24N3O4S.C9H7BrN2S.3C4H9.Sn/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;1-36-29(33)26-19-30-28(27-25(26)17-18-32(27)37(34,35)24-15-9-4-10-16-24)31(20-22-11-5-2-6-12-22)21-23-13-7-3-8-14-23;1-6-12-8(5-13-6)7-2-3-11-9(10)4-7;3*1-3-4-2;/h3-22,25H,23-24H2,1-2H3;2-17,19H,20-21H2,1H3;2-5H,1H3;3*1,3-4H2,2H3;.

What are the key properties of 4-(2-bromo-4-pyridinyl)-2-methyl-1,3-thiazole;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-tributylstannylpyrrolo[2,3-c]pyridine-4-carboxylate?

4-(2-bromo-4-pyridinyl)-2-methyl-1,3-thiazole;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-tributylstannylpyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 1741.62 g/mol, XLogP of 20.36, 29 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-bromo-4-pyridinyl)-2-methyl-1,3-thiazole;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-tributylstannylpyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 159129898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).