N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyrazin-2-ylethyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide;2-methoxyethyl(trimethyl)-λ4-sulfane

C₃₁H₄₂ClN₅O₄S₂ — CID 142265590

About N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyrazin-2-ylethyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide;2-methoxyethyl(trimethyl)-λ4-sulfane

N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyrazin-2-ylethyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide;2-methoxyethyl(trimethyl)-λ4-sulfane (PubChem CID 142265590) has the molecular formula C₃₁H₄₂ClN₅O₄S₂ and a molecular weight of 648.30 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyrazin-2-ylethyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide;2-methoxyethyl(trimethyl)-λ4-sulfane.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyrazin-2-ylethyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide;2-methoxyethyl(trimethyl)-λ4-sulfane
• PubChem CID: 142265590
• Molecular Formula: C₃₁H₄₂ClN₅O₄S₂
• Molecular Weight: 648.30 g/mol
• Exact Mass: 647.24
• IUPAC Name: N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyrazin-2-ylethyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide;2-methoxyethyl(trimethyl)-λ4-sulfane
• SMILES: COCCS(C)(C)C.Cc1c(CN(C)CC(O)c2cnccn2)sc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c12
• InChI: InChI=1S/C25H26ClN5O3S.C6H16OS/c1-15-21(14-30(2)13-20(32)19-11-27-8-9-28-19)35-24-22(15)31(3)12-18(23(24)33)25(34)29-10-16-4-6-17(26)7-5-16;1-7-5-6-8(2,3)4/h4-9,11-12,20,32H,10,13-14H2,1-3H3,(H,29,34);5-6H2,1-4H3
• InChIKey: LCCDFSLTXNKFDB-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.30
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyrazin-2-ylethyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide;2-methoxyethyl(trimethyl)-λ4-sulfane?

The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyrazin-2-ylethyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide;2-methoxyethyl(trimethyl)-λ4-sulfane (CID 142265590) is N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyrazin-2-ylethyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide;2-methoxyethyl(trimethyl)-λ4-sulfane.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyrazin-2-ylethyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide;2-methoxyethyl(trimethyl)-λ4-sulfane?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyrazin-2-ylethyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide;2-methoxyethyl(trimethyl)-λ4-sulfane is COCCS(C)(C)C.Cc1c(CN(C)CC(O)c2cnccn2)sc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c12.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyrazin-2-ylethyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide;2-methoxyethyl(trimethyl)-λ4-sulfane?

The InChIKey is LCCDFSLTXNKFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O3S.C6H16OS/c1-15-21(14-30(2)13-20(32)19-11-27-8-9-28-19)35-24-22(15)31(3)12-18(23(24)33)25(34)29-10-16-4-6-17(26)7-5-16;1-7-5-6-8(2,3)4/h4-9,11-12,20,32H,10,13-14H2,1-3H3,(H,29,34);5-6H2,1-4H3.

What are the key properties of N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyrazin-2-ylethyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide;2-methoxyethyl(trimethyl)-λ4-sulfane?

N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyrazin-2-ylethyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide;2-methoxyethyl(trimethyl)-λ4-sulfane has a molecular weight of 648.30 g/mol, XLogP of 4.77, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyrazin-2-ylethyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide;2-methoxyethyl(trimethyl)-λ4-sulfane is sourced from PubChem (CID 142265590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142265590 — identifiers, structure, computed properties (public domain)

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