2-[(S)-(4-methoxyanilino)-thiophen-2-ylmethyl]-4,4-dimethyl-3-phenylcyclobut-2-en-1-one

C24H23NO2S — CID 102195292

IUPAC2-[(S)-(4-methoxyanilino)-thiophen-2-ylmethyl]-4,4-dimethyl-3-phenylcyclobut-2-en-1-one
SMILESCOc1ccc(N[C@@H](C2=C(c3ccccc3)C(C)(C)C2=O)c2cccs2)cc1
InChIInChI=1S/C24H23NO2S/c1-24(2)21(16-8-5-4-6-9-16)20(23(24)26)22(19-10-7-15-28-19)25-17-11-13-18(27-3)14-12-17/h4-15,22,25H,1-3H3/t22-/m1/s1
InChIKeyLWSJPRSFRVNAQN-JOCHJYFZSA-N
MW389.52 g/mol
LogP5.97
Rot. Bonds6

About 2-[(S)-(4-methoxyanilino)-thiophen-2-ylmethyl]-4,4-dimethyl-3-phenylcyclobut-2-en-1-one

2-[(S)-(4-methoxyanilino)-thiophen-2-ylmethyl]-4,4-dimethyl-3-phenylcyclobut-2-en-1-one (PubChem CID 102195292) has the molecular formula C24H23NO2S and a molecular weight of 389.52 g/mol. Its IUPAC name is 2-[(S)-(4-methoxyanilino)-thiophen-2-ylmethyl]-4,4-dimethyl-3-phenylcyclobut-2-en-1-one.

Molecular Properties

Compound Name2-[(S)-(4-methoxyanilino)-thiophen-2-ylmethyl]-4,4-dimethyl-3-phenylcyclobut-2-en-1-one
PubChem CID102195292
Molecular FormulaC24H23NO2S
Molecular Weight389.52 g/mol
Exact Mass389.14
IUPAC Name2-[(S)-(4-methoxyanilino)-thiophen-2-ylmethyl]-4,4-dimethyl-3-phenylcyclobut-2-en-1-one
SMILESCOc1ccc(N[C@@H](C2=C(c3ccccc3)C(C)(C)C2=O)c2cccs2)cc1
InChIInChI=1S/C24H23NO2S/c1-24(2)21(16-8-5-4-6-9-16)20(23(24)26)22(19-10-7-15-28-19)25-17-11-13-18(27-3)14-12-17/h4-15,22,25H,1-3H3/t22-/m1/s1
InChIKeyLWSJPRSFRVNAQN-JOCHJYFZSA-N
XLogP5.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[furan-2-yl-(4-methoxyanilino)methyl]-4,4-dimethyl-3-phenylcyclobut-2-en-1-one
CID 101489127
methyl 2-(4-methoxyanilino)-2-thiophen-2-ylacetate
CID 61346939
dimethyl 2-[(2S)-2-(4-methoxyanilino)-2-thiophen-2-ylethyl]propanedioate
CID 146167349
4-methoxy-N-[phenyl(pyridin-4-yl)methyl]aniline;dihydrochloride
CID 44657868
N-(dithiophen-2-ylmethyl)-4-methoxy-2-methylaniline
CID 62871322
4-methoxy-N-[(S)-[(2R)-3-oxo-1,3λ4-benzoxathiol-2-yl]-thiophen-2-ylmethyl]aniline
CID 101208191
3-(4-methoxyphenyl)-N-[(S)-phenyl(thiophen-2-yl)methyl]propanamide
CID 8854024
4-chloro-N-(dithiophen-2-ylmethyl)-3-methoxyaniline
CID 107621004
1-(2,5-dimethoxyphenyl)-N-methyl-1-thiophen-2-ylmethanamine
CID 43481960
N-(4-methoxyphenyl)-4-phenylaniline
CID 57004376
1-(4-methoxyanilino)-N-(1-thiophen-2-ylpropyl)cyclohexane-1-carboxamide
CID 131949619
4,4-dimethyl-2,3-diphenylcyclobut-2-en-1-one
CID 13382755

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(4-methoxyanilino)-thiophen-2-ylmethyl]-4,4-dimethyl-3-phenylcyclobut-2-en-1-one?
The IUPAC name of 2-[(S)-(4-methoxyanilino)-thiophen-2-ylmethyl]-4,4-dimethyl-3-phenylcyclobut-2-en-1-one (CID 102195292) is 2-[(S)-(4-methoxyanilino)-thiophen-2-ylmethyl]-4,4-dimethyl-3-phenylcyclobut-2-en-1-one.
What is the SMILES notation for 2-[(S)-(4-methoxyanilino)-thiophen-2-ylmethyl]-4,4-dimethyl-3-phenylcyclobut-2-en-1-one?
The canonical SMILES for 2-[(S)-(4-methoxyanilino)-thiophen-2-ylmethyl]-4,4-dimethyl-3-phenylcyclobut-2-en-1-one is COc1ccc(N[C@@H](C2=C(c3ccccc3)C(C)(C)C2=O)c2cccs2)cc1.
What is the InChIKey of 2-[(S)-(4-methoxyanilino)-thiophen-2-ylmethyl]-4,4-dimethyl-3-phenylcyclobut-2-en-1-one?
The InChIKey is LWSJPRSFRVNAQN-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H23NO2S/c1-24(2)21(16-8-5-4-6-9-16)20(23(24)26)22(19-10-7-15-28-19)25-17-11-13-18(27-3)14-12-17/h4-15,22,25H,1-3H3/t22-/m1/s1.
What are the key properties of 2-[(S)-(4-methoxyanilino)-thiophen-2-ylmethyl]-4,4-dimethyl-3-phenylcyclobut-2-en-1-one?
2-[(S)-(4-methoxyanilino)-thiophen-2-ylmethyl]-4,4-dimethyl-3-phenylcyclobut-2-en-1-one has a molecular weight of 389.52 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(4-methoxyanilino)-thiophen-2-ylmethyl]-4,4-dimethyl-3-phenylcyclobut-2-en-1-one is sourced from PubChem (CID 102195292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).