N-[(6S)-3-[(2,5-dichlorophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-ethylpyrazole-3-carboxamide

C22H22Cl2N4O2S — CID 28742003

About N-[(6S)-3-[(2,5-dichlorophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-ethylpyrazole-3-carboxamide

N-[(6S)-3-[(2,5-dichlorophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-ethylpyrazole-3-carboxamide (PubChem CID 28742003) has the molecular formula C22H22Cl2N4O2S and a molecular weight of 477.42 g/mol. Its IUPAC name is N-[(6S)-3-[(2,5-dichlorophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-ethylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(6S)-3-[(2,5-dichlorophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-ethylpyrazole-3-carboxamide
• PubChem CID: 28742003
• Molecular Formula: C22H22Cl2N4O2S
• Molecular Weight: 477.42 g/mol
• Exact Mass: 476.08
• IUPAC Name: N-[(6S)-3-[(2,5-dichlorophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-ethylpyrazole-3-carboxamide
• SMILES: CCn1ccc(C(=O)Nc2sc3c(c2C(=O)Nc2cc(Cl)ccc2Cl)CC[C@H](C)C3)n1
• InChI: InChI=1S/C22H22Cl2N4O2S/c1-3-28-9-8-16(27-28)20(29)26-22-19(14-6-4-12(2)10-18(14)31-22)21(30)25-17-11-13(23)5-7-15(17)24/h5,7-9,11-12H,3-4,6,10H2,1-2H3,(H,25,30)(H,26,29)/t12-/m0/s1
• InChIKey: LPVUYPVYZNMISG-LBPRGKRZSA-N
• XLogP: 5.90
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.42
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-3-[(2,5-dichlorophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-ethylpyrazole-3-carboxamide?

The IUPAC name of N-[(6S)-3-[(2,5-dichlorophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-ethylpyrazole-3-carboxamide (CID 28742003) is N-[(6S)-3-[(2,5-dichlorophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-ethylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(6S)-3-[(2,5-dichlorophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-ethylpyrazole-3-carboxamide?

The canonical SMILES for N-[(6S)-3-[(2,5-dichlorophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-ethylpyrazole-3-carboxamide is CCn1ccc(C(=O)Nc2sc3c(c2C(=O)Nc2cc(Cl)ccc2Cl)CC[C@H](C)C3)n1.

What is the InChIKey of N-[(6S)-3-[(2,5-dichlorophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-ethylpyrazole-3-carboxamide?

The InChIKey is LPVUYPVYZNMISG-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H22Cl2N4O2S/c1-3-28-9-8-16(27-28)20(29)26-22-19(14-6-4-12(2)10-18(14)31-22)21(30)25-17-11-13(23)5-7-15(17)24/h5,7-9,11-12H,3-4,6,10H2,1-2H3,(H,25,30)(H,26,29)/t12-/m0/s1.

What are the key properties of N-[(6S)-3-[(2,5-dichlorophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-ethylpyrazole-3-carboxamide?

N-[(6S)-3-[(2,5-dichlorophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-ethylpyrazole-3-carboxamide has a molecular weight of 477.42 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S)-3-[(2,5-dichlorophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 28742003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).