N-[5,6-dimethyl-7-[(4-propan-2-ylphenyl)methylsulfonyl]-4,5-dihydrothiepin-2-yl]pyridine-2-carboxamide

C24H28N2O3S2 — CID 123508185

About N-[5,6-dimethyl-7-[(4-propan-2-ylphenyl)methylsulfonyl]-4,5-dihydrothiepin-2-yl]pyridine-2-carboxamide

N-[5,6-dimethyl-7-[(4-propan-2-ylphenyl)methylsulfonyl]-4,5-dihydrothiepin-2-yl]pyridine-2-carboxamide (PubChem CID 123508185) has the molecular formula C24H28N2O3S2 and a molecular weight of 456.63 g/mol. Its IUPAC name is N-[5,6-dimethyl-7-[(4-propan-2-ylphenyl)methylsulfonyl]-4,5-dihydrothiepin-2-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5,6-dimethyl-7-[(4-propan-2-ylphenyl)methylsulfonyl]-4,5-dihydrothiepin-2-yl]pyridine-2-carboxamide
• PubChem CID: 123508185
• Molecular Formula: C24H28N2O3S2
• Molecular Weight: 456.63 g/mol
• Exact Mass: 456.15
• IUPAC Name: N-[5,6-dimethyl-7-[(4-propan-2-ylphenyl)methylsulfonyl]-4,5-dihydrothiepin-2-yl]pyridine-2-carboxamide
• SMILES: CC1=C(S(=O)(=O)Cc2ccc(C(C)C)cc2)SC(NC(=O)c2ccccn2)=CCC1C
• InChI: InChI=1S/C24H28N2O3S2/c1-16(2)20-11-9-19(10-12-20)15-31(28,29)24-18(4)17(3)8-13-22(30-24)26-23(27)21-7-5-6-14-25-21/h5-7,9-14,16-17H,8,15H2,1-4H3,(H,26,27)
• InChIKey: HCEBIXUZUAYBQT-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 76.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.63
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5,6-dimethyl-7-[(4-propan-2-ylphenyl)methylsulfonyl]-4,5-dihydrothiepin-2-yl]pyridine-2-carboxamide?

The IUPAC name of N-[5,6-dimethyl-7-[(4-propan-2-ylphenyl)methylsulfonyl]-4,5-dihydrothiepin-2-yl]pyridine-2-carboxamide (CID 123508185) is N-[5,6-dimethyl-7-[(4-propan-2-ylphenyl)methylsulfonyl]-4,5-dihydrothiepin-2-yl]pyridine-2-carboxamide.

What is the SMILES notation for N-[5,6-dimethyl-7-[(4-propan-2-ylphenyl)methylsulfonyl]-4,5-dihydrothiepin-2-yl]pyridine-2-carboxamide?

The canonical SMILES for N-[5,6-dimethyl-7-[(4-propan-2-ylphenyl)methylsulfonyl]-4,5-dihydrothiepin-2-yl]pyridine-2-carboxamide is CC1=C(S(=O)(=O)Cc2ccc(C(C)C)cc2)SC(NC(=O)c2ccccn2)=CCC1C.

What is the InChIKey of N-[5,6-dimethyl-7-[(4-propan-2-ylphenyl)methylsulfonyl]-4,5-dihydrothiepin-2-yl]pyridine-2-carboxamide?

The InChIKey is HCEBIXUZUAYBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S2/c1-16(2)20-11-9-19(10-12-20)15-31(28,29)24-18(4)17(3)8-13-22(30-24)26-23(27)21-7-5-6-14-25-21/h5-7,9-14,16-17H,8,15H2,1-4H3,(H,26,27).

What are the key properties of N-[5,6-dimethyl-7-[(4-propan-2-ylphenyl)methylsulfonyl]-4,5-dihydrothiepin-2-yl]pyridine-2-carboxamide?

N-[5,6-dimethyl-7-[(4-propan-2-ylphenyl)methylsulfonyl]-4,5-dihydrothiepin-2-yl]pyridine-2-carboxamide has a molecular weight of 456.63 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5,6-dimethyl-7-[(4-propan-2-ylphenyl)methylsulfonyl]-4,5-dihydrothiepin-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 123508185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).