tert-butyl 6-[2-chloro-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate

C27H29ClN6O5S — CID 66547759

About tert-butyl 6-[2-chloro-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate

tert-butyl 6-[2-chloro-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate (PubChem CID 66547759) has the molecular formula C27H29ClN6O5S and a molecular weight of 585.09 g/mol. Its IUPAC name is tert-butyl 6-[2-chloro-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[2-chloro-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
• PubChem CID: 66547759
• Molecular Formula: C27H29ClN6O5S
• Molecular Weight: 585.09 g/mol
• Exact Mass: 584.16
• IUPAC Name: tert-butyl 6-[2-chloro-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
• SMILES: Cn1cc(-c2cc3cnc(Nc4ccc(C(=O)N5CCS(=O)(=O)CC5)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1
• InChI: InChI=1S/C27H29ClN6O5S/c1-27(2,3)39-26(36)34-22(19-15-30-32(4)16-19)12-18-14-29-24(13-23(18)34)31-21-6-5-17(11-20(21)28)25(35)33-7-9-40(37,38)10-8-33/h5-6,11-16H,7-10H2,1-4H3,(H,29,31)
• InChIKey: PMCMCUYADWVHJI-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 128.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.09
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-chloro-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate?

The IUPAC name of tert-butyl 6-[2-chloro-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate (CID 66547759) is tert-butyl 6-[2-chloro-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 6-[2-chloro-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 6-[2-chloro-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate is Cn1cc(-c2cc3cnc(Nc4ccc(C(=O)N5CCS(=O)(=O)CC5)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1.

What is the InChIKey of tert-butyl 6-[2-chloro-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate?

The InChIKey is PMCMCUYADWVHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O5S/c1-27(2,3)39-26(36)34-22(19-15-30-32(4)16-19)12-18-14-29-24(13-23(18)34)31-21-6-5-17(11-20(21)28)25(35)33-7-9-40(37,38)10-8-33/h5-6,11-16H,7-10H2,1-4H3,(H,29,31).

What are the key properties of tert-butyl 6-[2-chloro-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate?

tert-butyl 6-[2-chloro-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate has a molecular weight of 585.09 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[2-chloro-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate is sourced from PubChem (CID 66547759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).