N-(2-fluoro-6-methylphenyl)-6-[4-(5-methyl-1H-pyrazol-4-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C31H25FN4O2S — CID 130248443

About N-(2-fluoro-6-methylphenyl)-6-[4-(5-methyl-1H-pyrazol-4-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

N-(2-fluoro-6-methylphenyl)-6-[4-(5-methyl-1H-pyrazol-4-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 130248443) has the molecular formula C31H25FN4O2S and a molecular weight of 536.63 g/mol. Its IUPAC name is N-(2-fluoro-6-methylphenyl)-6-[4-(5-methyl-1H-pyrazol-4-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-fluoro-6-methylphenyl)-6-[4-(5-methyl-1H-pyrazol-4-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• PubChem CID: 130248443
• Molecular Formula: C31H25FN4O2S
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.17
• IUPAC Name: N-(2-fluoro-6-methylphenyl)-6-[4-(5-methyl-1H-pyrazol-4-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• SMILES: Cc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(-c3cn[nH]c3C)cc1)CC2
• InChI: InChI=1S/C31H25FN4O2S/c1-18-6-5-8-25(32)28(18)34-30(37)27-16-22-14-15-36(26-9-4-3-7-23(26)29(22)39-27)31(38)21-12-10-20(11-13-21)24-17-33-35-19(24)2/h3-13,16-17H,14-15H2,1-2H3,(H,33,35)(H,34,37)
• InChIKey: GXDOIIWUTQIEBC-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-6-methylphenyl)-6-[4-(5-methyl-1H-pyrazol-4-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The IUPAC name of N-(2-fluoro-6-methylphenyl)-6-[4-(5-methyl-1H-pyrazol-4-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 130248443) is N-(2-fluoro-6-methylphenyl)-6-[4-(5-methyl-1H-pyrazol-4-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

What is the SMILES notation for N-(2-fluoro-6-methylphenyl)-6-[4-(5-methyl-1H-pyrazol-4-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The canonical SMILES for N-(2-fluoro-6-methylphenyl)-6-[4-(5-methyl-1H-pyrazol-4-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is Cc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(-c3cn[nH]c3C)cc1)CC2.

What is the InChIKey of N-(2-fluoro-6-methylphenyl)-6-[4-(5-methyl-1H-pyrazol-4-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The InChIKey is GXDOIIWUTQIEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN4O2S/c1-18-6-5-8-25(32)28(18)34-30(37)27-16-22-14-15-36(26-9-4-3-7-23(26)29(22)39-27)31(38)21-12-10-20(11-13-21)24-17-33-35-19(24)2/h3-13,16-17H,14-15H2,1-2H3,(H,33,35)(H,34,37).

What are the key properties of N-(2-fluoro-6-methylphenyl)-6-[4-(5-methyl-1H-pyrazol-4-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

N-(2-fluoro-6-methylphenyl)-6-[4-(5-methyl-1H-pyrazol-4-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 536.63 g/mol, XLogP of 7.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluoro-6-methylphenyl)-6-[4-(5-methyl-1H-pyrazol-4-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 130248443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).