N-[(Z)-3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide

C30H28N2O3S — CID 100691321

About N-[(Z)-3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide

N-[(Z)-3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide (PubChem CID 100691321) has the molecular formula C30H28N2O3S and a molecular weight of 496.63 g/mol. Its IUPAC name is N-[(Z)-3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide
• PubChem CID: 100691321
• Molecular Formula: C30H28N2O3S
• Molecular Weight: 496.63 g/mol
• Exact Mass: 496.18
• IUPAC Name: N-[(Z)-3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2C)cc1
• InChI: InChI=1S/C30H28N2O3S/c1-20-11-16-26(21(2)18-20)28(22-8-5-4-6-9-22)32-30(34)27(19-25-10-7-17-36-25)31-29(33)23-12-14-24(35-3)15-13-23/h4-19,28H,1-3H3,(H,31,33)(H,32,34)/b27-19-/t28-/m0/s1
• InChIKey: VISVNKUNPKNKDW-PQPBAKKCSA-N
• XLogP: 6.05
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.63
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide?

The IUPAC name of N-[(Z)-3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide (CID 100691321) is N-[(Z)-3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide.

What is the SMILES notation for N-[(Z)-3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide?

The canonical SMILES for N-[(Z)-3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2C)cc1.

What is the InChIKey of N-[(Z)-3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide?

The InChIKey is VISVNKUNPKNKDW-PQPBAKKCSA-N. The full InChI is InChI=1S/C30H28N2O3S/c1-20-11-16-26(21(2)18-20)28(22-8-5-4-6-9-22)32-30(34)27(19-25-10-7-17-36-25)31-29(33)23-12-14-24(35-3)15-13-23/h4-19,28H,1-3H3,(H,31,33)(H,32,34)/b27-19-/t28-/m0/s1.

What are the key properties of N-[(Z)-3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide?

N-[(Z)-3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide has a molecular weight of 496.63 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 100691321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).