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

C30H28N2O2S — CID 100597630

IUPACN-[(Z)-3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2C)cc1
InChIInChI=1S/C30H28N2O2S/c1-20-11-14-24(15-12-20)29(33)31-27(19-25-10-7-17-35-25)30(34)32-28(23-8-5-4-6-9-23)26-16-13-21(2)18-22(26)3/h4-19,28H,1-3H3,(H,31,33)(H,32,34)/b27-19-/t28-/m0/s1
InChIKeyHGYRBPIRASVSBH-PQPBAKKCSA-N
MW480.63 g/mol
LogP6.35
Rot. Bonds7

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

N-[(Z)-3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 100597630) has the molecular formula C30H28N2O2S and a molecular weight of 480.63 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-methylbenzamide.

Molecular Properties

Compound NameN-[(Z)-3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide
PubChem CID100597630
Molecular FormulaC30H28N2O2S
Molecular Weight480.63 g/mol
Exact Mass480.19
IUPAC NameN-[(Z)-3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2C)cc1
InChIInChI=1S/C30H28N2O2S/c1-20-11-14-24(15-12-20)29(33)31-27(19-25-10-7-17-35-25)30(34)32-28(23-8-5-4-6-9-23)26-16-13-21(2)18-22(26)3/h4-19,28H,1-3H3,(H,31,33)(H,32,34)/b27-19-/t28-/m0/s1
InChIKeyHGYRBPIRASVSBH-PQPBAKKCSA-N
XLogP6.35
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.63
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[[(2,4-dimethylphenyl)-phenylmethyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide
CID 133201675
N-[(Z)-3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide
CID 100691321
3-methyl-N-[(Z)-3-[[(2-methylphenyl)-phenylmethyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133187368
N-[(Z)-3-[[(2,4-dimethylphenyl)-phenylmethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 133187145
4-methyl-N-[(Z)-3-[1-(2-methylphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133201596
3-methyl-N-[(Z)-3-oxo-3-(1-phenylpropylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133219201
N-[(Z)-3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 100637511
N-[(Z)-3-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100624682
N-[(Z)-3-[[(2R)-1-(4-methylphenoxy)propan-2-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100750099
N-[(Z)-3-oxo-3-[[(2S)-2-phenylpropyl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100551515
4-methyl-N-[(Z)-3-oxo-3-(2-phenoxyethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100544055
3-methyl-N-[(Z)-3-oxo-3-(4-phenylbutan-2-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133184749

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-methylbenzamide?
The IUPAC name of N-[(Z)-3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide (CID 100597630) is N-[(Z)-3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide.
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-methylbenzamide?
The canonical SMILES for N-[(Z)-3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(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-methylbenzamide?
The InChIKey is HGYRBPIRASVSBH-PQPBAKKCSA-N. The full InChI is InChI=1S/C30H28N2O2S/c1-20-11-14-24(15-12-20)29(33)31-27(19-25-10-7-17-35-25)30(34)32-28(23-8-5-4-6-9-23)26-16-13-21(2)18-22(26)3/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-methylbenzamide?
N-[(Z)-3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 480.63 g/mol, XLogP of 6.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 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-methylbenzamide is sourced from PubChem (CID 100597630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).