methyl 3-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate

C30H26ClN5O5S2 — CID 58097251

About methyl 3-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 58097251) has the molecular formula C30H26ClN5O5S2 and a molecular weight of 636.16 g/mol. Its IUPAC name is methyl 3-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 58097251
• Molecular Formula: C30H26ClN5O5S2
• Molecular Weight: 636.16 g/mol
• Exact Mass: 635.11
• IUPAC Name: methyl 3-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1c(N)c2c(-c3ccc(OC[C@@H](O)CO)cc3)c(C#N)c(SCc3csc(-c4ccc(Cl)cc4)n3)nc2n1C
• InChI: InChI=1S/C30H26ClN5O5S2/c1-36-26(30(39)40-2)25(33)24-23(16-5-9-21(10-6-16)41-13-20(38)12-37)22(11-32)29(35-27(24)36)43-15-19-14-42-28(34-19)17-3-7-18(31)8-4-17/h3-10,14,20,37-38H,12-13,15,33H2,1-2H3/t20-/m0/s1
• InChIKey: UPAMLBULWVCNSJ-FQEVSTJZSA-N
• XLogP: 5.28
• TPSA: 156.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	636.16
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of methyl 3-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate (CID 58097251) is methyl 3-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for methyl 3-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for methyl 3-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(N)c2c(-c3ccc(OC[C@@H](O)CO)cc3)c(C#N)c(SCc3csc(-c4ccc(Cl)cc4)n3)nc2n1C.

What is the InChIKey of methyl 3-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is UPAMLBULWVCNSJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H26ClN5O5S2/c1-36-26(30(39)40-2)25(33)24-23(16-5-9-21(10-6-16)41-13-20(38)12-37)22(11-32)29(35-27(24)36)43-15-19-14-42-28(34-19)17-3-7-18(31)8-4-17/h3-10,14,20,37-38H,12-13,15,33H2,1-2H3/t20-/m0/s1.

What are the key properties of methyl 3-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate?

methyl 3-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 636.16 g/mol, XLogP of 5.28, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 58097251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).