N-[4-[(3-pyridin-4-ylphenyl)methyl-(3,6,7-trichloro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]pyrazine-2-carboxamide

C32H26Cl3N5O2S — CID 73332502

About N-[4-[(3-pyridin-4-ylphenyl)methyl-(3,6,7-trichloro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]pyrazine-2-carboxamide

N-[4-[(3-pyridin-4-ylphenyl)methyl-(3,6,7-trichloro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]pyrazine-2-carboxamide (PubChem CID 73332502) has the molecular formula C32H26Cl3N5O2S and a molecular weight of 651.02 g/mol. Its IUPAC name is N-[4-[(3-pyridin-4-ylphenyl)methyl-(3,6,7-trichloro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(3-pyridin-4-ylphenyl)methyl-(3,6,7-trichloro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]pyrazine-2-carboxamide
• PubChem CID: 73332502
• Molecular Formula: C32H26Cl3N5O2S
• Molecular Weight: 651.02 g/mol
• Exact Mass: 649.09
• IUPAC Name: N-[4-[(3-pyridin-4-ylphenyl)methyl-(3,6,7-trichloro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]pyrazine-2-carboxamide
• SMILES: O=C(NC1CCC(N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3c(Cl)c(Cl)ccc3c2Cl)CC1)c1cnccn1
• InChI: InChI=1S/C32H26Cl3N5O2S/c33-25-9-8-24-27(34)30(43-29(24)28(25)35)32(42)40(18-19-2-1-3-21(16-19)20-10-12-36-13-11-20)23-6-4-22(5-7-23)39-31(41)26-17-37-14-15-38-26/h1-3,8-17,22-23H,4-7,18H2,(H,39,41)
• InChIKey: FIQZBPFTIDJVQH-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 88.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.02
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-pyridin-4-ylphenyl)methyl-(3,6,7-trichloro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]pyrazine-2-carboxamide?

The IUPAC name of N-[4-[(3-pyridin-4-ylphenyl)methyl-(3,6,7-trichloro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]pyrazine-2-carboxamide (CID 73332502) is N-[4-[(3-pyridin-4-ylphenyl)methyl-(3,6,7-trichloro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[4-[(3-pyridin-4-ylphenyl)methyl-(3,6,7-trichloro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]pyrazine-2-carboxamide?

The canonical SMILES for N-[4-[(3-pyridin-4-ylphenyl)methyl-(3,6,7-trichloro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]pyrazine-2-carboxamide is O=C(NC1CCC(N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3c(Cl)c(Cl)ccc3c2Cl)CC1)c1cnccn1.

What is the InChIKey of N-[4-[(3-pyridin-4-ylphenyl)methyl-(3,6,7-trichloro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]pyrazine-2-carboxamide?

The InChIKey is FIQZBPFTIDJVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26Cl3N5O2S/c33-25-9-8-24-27(34)30(43-29(24)28(25)35)32(42)40(18-19-2-1-3-21(16-19)20-10-12-36-13-11-20)23-6-4-22(5-7-23)39-31(41)26-17-37-14-15-38-26/h1-3,8-17,22-23H,4-7,18H2,(H,39,41).

What are the key properties of N-[4-[(3-pyridin-4-ylphenyl)methyl-(3,6,7-trichloro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]pyrazine-2-carboxamide?

N-[4-[(3-pyridin-4-ylphenyl)methyl-(3,6,7-trichloro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]pyrazine-2-carboxamide has a molecular weight of 651.02 g/mol, XLogP of 8.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3-pyridin-4-ylphenyl)methyl-(3,6,7-trichloro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]pyrazine-2-carboxamide is sourced from PubChem (CID 73332502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).