6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide

C₂₄H₂₃N₅O₃S₂ — CID 121267859

About 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide

6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide (PubChem CID 121267859) has the molecular formula C₂₄H₂₃N₅O₃S₂ and a molecular weight of 493.61 g/mol. Its IUPAC name is 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide
• PubChem CID: 121267859
• Molecular Formula: C₂₄H₂₃N₅O₃S₂
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.12
• IUPAC Name: 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide
• SMILES: Cc1cccc(NC(=O)Nc2ccc3sc(-c4cc(C(=O)N=S(C)(C)=O)cnc4N)cc3c2)c1
• InChI: InChI=1S/C24H23N5O3S2/c1-14-5-4-6-17(9-14)27-24(31)28-18-7-8-20-15(10-18)12-21(33-20)19-11-16(13-26-22(19)25)23(30)29-34(2,3)32/h4-13H,1-3H3,(H2,25,26)(H2,27,28,31)
• InChIKey: ABDRBGWMJSCIGC-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 126.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide?

The IUPAC name of 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide (CID 121267859) is 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide.

What is the SMILES notation for 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide?

The canonical SMILES for 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide is Cc1cccc(NC(=O)Nc2ccc3sc(-c4cc(C(=O)N=S(C)(C)=O)cnc4N)cc3c2)c1.

What is the InChIKey of 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide?

The InChIKey is ABDRBGWMJSCIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S2/c1-14-5-4-6-17(9-14)27-24(31)28-18-7-8-20-15(10-18)12-21(33-20)19-11-16(13-26-22(19)25)23(30)29-34(2,3)32/h4-13H,1-3H3,(H2,25,26)(H2,27,28,31).

What are the key properties of 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide?

6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide has a molecular weight of 493.61 g/mol, XLogP of 5.37, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 121267859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121267859 — identifiers, structure, computed properties (public domain)

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