(5S)-5-ethyl-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C23H26FN3OS — CID 40618905

About (5S)-5-ethyl-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

(5S)-5-ethyl-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 40618905) has the molecular formula C23H26FN3OS and a molecular weight of 411.55 g/mol. Its IUPAC name is (5S)-5-ethyl-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: (5S)-5-ethyl-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• PubChem CID: 40618905
• Molecular Formula: C23H26FN3OS
• Molecular Weight: 411.55 g/mol
• Exact Mass: 411.18
• IUPAC Name: (5S)-5-ethyl-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• SMILES: CC[C@H]1CCc2sc(C(=O)Nc3c(C)nn(Cc4ccc(F)cc4)c3C)cc2C1
• InChI: InChI=1S/C23H26FN3OS/c1-4-16-7-10-20-18(11-16)12-21(29-20)23(28)25-22-14(2)26-27(15(22)3)13-17-5-8-19(24)9-6-17/h5-6,8-9,12,16H,4,7,10-11,13H2,1-3H3,(H,25,28)/t16-/m0/s1
• InChIKey: XHGUTNVJHMNPLR-INIZCTEOSA-N
• XLogP: 5.52
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.55
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5S)-5-ethyl-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The IUPAC name of (5S)-5-ethyl-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 40618905) is (5S)-5-ethyl-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for (5S)-5-ethyl-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The canonical SMILES for (5S)-5-ethyl-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CC[C@H]1CCc2sc(C(=O)Nc3c(C)nn(Cc4ccc(F)cc4)c3C)cc2C1.

What is the InChIKey of (5S)-5-ethyl-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The InChIKey is XHGUTNVJHMNPLR-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26FN3OS/c1-4-16-7-10-20-18(11-16)12-21(29-20)23(28)25-22-14(2)26-27(15(22)3)13-17-5-8-19(24)9-6-17/h5-6,8-9,12,16H,4,7,10-11,13H2,1-3H3,(H,25,28)/t16-/m0/s1.

What are the key properties of (5S)-5-ethyl-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

(5S)-5-ethyl-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 411.55 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-ethyl-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 40618905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).