N-[(Z)-3-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C25H24N2O3S — CID 133186865

IUPACN-[(Z)-3-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCC1(C)CC(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)c2ccccc2O1
InChIInChI=1S/C25H24N2O3S/c1-25(2)16-21(19-12-6-7-13-22(19)30-25)27-24(29)20(15-18-11-8-14-31-18)26-23(28)17-9-4-3-5-10-17/h3-15,21H,16H2,1-2H3,(H,26,28)(H,27,29)/b20-15-
InChIKeyAYYANCYTOUIBRN-HKWRFOASSA-N
MW432.55 g/mol
LogP4.94
Rot. Bonds5

About N-[(Z)-3-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 133186865) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is N-[(Z)-3-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID133186865
Molecular FormulaC25H24N2O3S
Molecular Weight432.55 g/mol
Exact Mass432.15
IUPAC NameN-[(Z)-3-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCC1(C)CC(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)c2ccccc2O1
InChIInChI=1S/C25H24N2O3S/c1-25(2)16-21(19-12-6-7-13-22(19)30-25)27-24(29)20(15-18-11-8-14-31-18)26-23(28)17-9-4-3-5-10-17/h3-15,21H,16H2,1-2H3,(H,26,28)(H,27,29)/b20-15-
InChIKeyAYYANCYTOUIBRN-HKWRFOASSA-N
XLogP4.94
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-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 100509771
2-methyl-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)amino]prop-1-en-2-yl]benzamide
CID 133261907
4-methoxy-N-[(Z)-3-oxo-3-[[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100764500
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
2-methyl-N-[(Z)-3-oxo-3-(spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133162992
N-(3-anilino-3-oxo-1-thiophen-2-ylprop-1-en-2-yl)benzamide
CID 783464
4-methoxy-N-[(Z)-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133162740
N-[(Z)-3-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100624682
N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-(thiophen-2-ylsulfonylamino)benzamide
CID 132672537
N-[3-[2-[2-[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]ethylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 3093250
N-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100737104
N-[(Z)-3-(2-hydroxyanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 133186865) is N-[(Z)-3-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is CC1(C)CC(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)c2ccccc2O1.
What is the InChIKey of N-[(Z)-3-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The InChIKey is AYYANCYTOUIBRN-HKWRFOASSA-N. The full InChI is InChI=1S/C25H24N2O3S/c1-25(2)16-21(19-12-6-7-13-22(19)30-25)27-24(29)20(15-18-11-8-14-31-18)26-23(28)17-9-4-3-5-10-17/h3-15,21H,16H2,1-2H3,(H,26,28)(H,27,29)/b20-15-.
What are the key properties of N-[(Z)-3-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
N-[(Z)-3-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 432.55 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 133186865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).