N,N-dimethyl-4-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]pyridine-2-carboxamide

C18H21N3O2S — CID 95320788

About N,N-dimethyl-4-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]pyridine-2-carboxamide

N,N-dimethyl-4-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]pyridine-2-carboxamide (PubChem CID 95320788) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is N,N-dimethyl-4-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N,N-dimethyl-4-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]pyridine-2-carboxamide
• PubChem CID: 95320788
• Molecular Formula: C18H21N3O2S
• Molecular Weight: 343.45 g/mol
• Exact Mass: 343.14
• IUPAC Name: N,N-dimethyl-4-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]pyridine-2-carboxamide
• SMILES: C[C@H]1CCc2sc(C(=O)Nc3ccnc(C(=O)N(C)C)c3)cc2C1
• InChI: InChI=1S/C18H21N3O2S/c1-11-4-5-15-12(8-11)9-16(24-15)17(22)20-13-6-7-19-14(10-13)18(23)21(2)3/h6-7,9-11H,4-5,8H2,1-3H3,(H,19,20,22)/t11-/m0/s1
• InChIKey: WLMHFUBPIMDYPA-NSHDSACASA-N
• XLogP: 3.22
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.45
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]pyridine-2-carboxamide?

The IUPAC name of N,N-dimethyl-4-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]pyridine-2-carboxamide (CID 95320788) is N,N-dimethyl-4-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]pyridine-2-carboxamide.

What is the SMILES notation for N,N-dimethyl-4-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]pyridine-2-carboxamide?

The canonical SMILES for N,N-dimethyl-4-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]pyridine-2-carboxamide is C[C@H]1CCc2sc(C(=O)Nc3ccnc(C(=O)N(C)C)c3)cc2C1.

What is the InChIKey of N,N-dimethyl-4-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]pyridine-2-carboxamide?

The InChIKey is WLMHFUBPIMDYPA-NSHDSACASA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-11-4-5-15-12(8-11)9-16(24-15)17(22)20-13-6-7-19-14(10-13)18(23)21(2)3/h6-7,9-11H,4-5,8H2,1-3H3,(H,19,20,22)/t11-/m0/s1.

What are the key properties of N,N-dimethyl-4-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]pyridine-2-carboxamide?

N,N-dimethyl-4-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]pyridine-2-carboxamide has a molecular weight of 343.45 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-4-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 95320788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).