N-[(1Z,2S)-1-amino-1-hydroxyimino-3-phenylpropan-2-yl]-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide

C28H22Cl2N6O2S — CID 58784751

About N-[(1Z,2S)-1-amino-1-hydroxyimino-3-phenylpropan-2-yl]-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide

N-[(1Z,2S)-1-amino-1-hydroxyimino-3-phenylpropan-2-yl]-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide (PubChem CID 58784751) has the molecular formula C28H22Cl2N6O2S and a molecular weight of 577.50 g/mol. Its IUPAC name is N-[(1Z,2S)-1-amino-1-hydroxyimino-3-phenylpropan-2-yl]-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1Z,2S)-1-amino-1-hydroxyimino-3-phenylpropan-2-yl]-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide
• PubChem CID: 58784751
• Molecular Formula: C28H22Cl2N6O2S
• Molecular Weight: 577.50 g/mol
• Exact Mass: 576.09
• IUPAC Name: N-[(1Z,2S)-1-amino-1-hydroxyimino-3-phenylpropan-2-yl]-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide
• SMILES: N/C(=N\O)[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2cc(-c3cccnc3)nn2-c2ccc(Cl)c(Cl)c2)s1
• InChI: InChI=1S/C28H22Cl2N6O2S/c29-20-9-8-19(14-21(20)30)36-24(15-22(34-36)18-7-4-12-32-16-18)25-10-11-26(39-25)28(37)33-23(27(31)35-38)13-17-5-2-1-3-6-17/h1-12,14-16,23,38H,13H2,(H2,31,35)(H,33,37)/t23-/m0/s1
• InChIKey: JQSGKJJWMNNTQY-QHCPKHFHSA-N
• XLogP: 6.06
• TPSA: 118.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.50
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,2S)-1-amino-1-hydroxyimino-3-phenylpropan-2-yl]-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide?

The IUPAC name of N-[(1Z,2S)-1-amino-1-hydroxyimino-3-phenylpropan-2-yl]-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide (CID 58784751) is N-[(1Z,2S)-1-amino-1-hydroxyimino-3-phenylpropan-2-yl]-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[(1Z,2S)-1-amino-1-hydroxyimino-3-phenylpropan-2-yl]-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[(1Z,2S)-1-amino-1-hydroxyimino-3-phenylpropan-2-yl]-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide is N/C(=N\O)[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2cc(-c3cccnc3)nn2-c2ccc(Cl)c(Cl)c2)s1.

What is the InChIKey of N-[(1Z,2S)-1-amino-1-hydroxyimino-3-phenylpropan-2-yl]-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide?

The InChIKey is JQSGKJJWMNNTQY-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H22Cl2N6O2S/c29-20-9-8-19(14-21(20)30)36-24(15-22(34-36)18-7-4-12-32-16-18)25-10-11-26(39-25)28(37)33-23(27(31)35-38)13-17-5-2-1-3-6-17/h1-12,14-16,23,38H,13H2,(H2,31,35)(H,33,37)/t23-/m0/s1.

What are the key properties of N-[(1Z,2S)-1-amino-1-hydroxyimino-3-phenylpropan-2-yl]-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide?

N-[(1Z,2S)-1-amino-1-hydroxyimino-3-phenylpropan-2-yl]-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide has a molecular weight of 577.50 g/mol, XLogP of 6.06, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1Z,2S)-1-amino-1-hydroxyimino-3-phenylpropan-2-yl]-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 58784751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).