N-[(Z)-3-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide

C23H30N2O4S — CID 100709729

IUPACN-[(Z)-3-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NC(C(C)C)C(C)C)cc1OC
InChIInChI=1S/C23H30N2O4S/c1-14(2)21(15(3)4)25-23(27)18(13-17-8-7-11-30-17)24-22(26)16-9-10-19(28-5)20(12-16)29-6/h7-15,21H,1-6H3,(H,24,26)(H,25,27)/b18-13-
InChIKeyJGGUCAABONBTGV-AQTBWJFISA-N
MW430.57 g/mol
LogP4.33
Rot. Bonds9

About N-[(Z)-3-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide

N-[(Z)-3-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide (PubChem CID 100709729) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is N-[(Z)-3-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-3-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide
PubChem CID100709729
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC NameN-[(Z)-3-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NC(C(C)C)C(C)C)cc1OC
InChIInChI=1S/C23H30N2O4S/c1-14(2)21(15(3)4)25-23(27)18(13-17-8-7-11-30-17)24-22(26)16-9-10-19(28-5)20(12-16)29-6/h7-15,21H,1-6H3,(H,24,26)(H,25,27)/b18-13-
InChIKeyJGGUCAABONBTGV-AQTBWJFISA-N
XLogP4.33
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[1-(4-fluorophenyl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide
CID 133265147
3,4-dimethoxy-N-[(Z)-3-oxo-3-[[(2R)-1-phenoxypropan-2-yl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100602166
N-[(Z)-3-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100624682
3,4-dimethoxy-N-[(Z)-3-[1-(2-methylphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133160086
N-[(Z)-3-[1-(2-methoxyphenoxy)propan-2-ylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide
CID 133199542
N-[(Z)-3-[2-(4-fluorophenyl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide
CID 100549227
3,4-dimethoxy-N-[(Z)-3-oxo-3-(3-piperidin-1-ylpropylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100544561
3,4-dimethoxy-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]prop-1-en-2-yl]benzamide
CID 100602635
3,4-dimethoxy-N-[(Z)-3-oxo-3-[2-(4-propylphenoxy)ethylamino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100564907
N-[(Z)-3-(2,5-dimethoxyanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide
CID 100742801
3,4-dimethoxy-N-[(Z)-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100697152
3,4-dimethoxy-N-[(Z)-3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100593771

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[(Z)-3-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide (CID 100709729) is N-[(Z)-3-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[(Z)-3-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[(Z)-3-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NC(C(C)C)C(C)C)cc1OC.
What is the InChIKey of N-[(Z)-3-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide?
The InChIKey is JGGUCAABONBTGV-AQTBWJFISA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-14(2)21(15(3)4)25-23(27)18(13-17-8-7-11-30-17)24-22(26)16-9-10-19(28-5)20(12-16)29-6/h7-15,21H,1-6H3,(H,24,26)(H,25,27)/b18-13-.
What are the key properties of N-[(Z)-3-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide?
N-[(Z)-3-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide has a molecular weight of 430.57 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 100709729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).