4-[(R)-(4-methoxyanilino)-[(2S)-1-oxo-2,3-dihydro-1-benzothiophen-2-yl]methyl]-N,N-dimethylaniline

C24H26N2O2S — CID 102406083

IUPAC4-[(R)-(4-methoxyanilino)-[(2S)-1-oxo-2,3-dihydro-1-benzothiophen-2-yl]methyl]-N,N-dimethylaniline
SMILESCOc1ccc(N[C@H](c2ccc(N(C)C)cc2)[C@@H]2Cc3ccccc3S2=O)cc1
InChIInChI=1S/C24H26N2O2S/c1-26(2)20-12-8-17(9-13-20)24(25-19-10-14-21(28-3)15-11-19)23-16-18-6-4-5-7-22(18)29(23)27/h4-15,23-25H,16H2,1-3H3/t23-,24+,29?/m0/s1
InChIKeyRPVXNAHPOZLJTR-FEMHNBHWSA-N
MW406.55 g/mol
LogP4.65
Rot. Bonds6

About 4-[(R)-(4-methoxyanilino)-[(2S)-1-oxo-2,3-dihydro-1-benzothiophen-2-yl]methyl]-N,N-dimethylaniline

4-[(R)-(4-methoxyanilino)-[(2S)-1-oxo-2,3-dihydro-1-benzothiophen-2-yl]methyl]-N,N-dimethylaniline (PubChem CID 102406083) has the molecular formula C24H26N2O2S and a molecular weight of 406.55 g/mol. Its IUPAC name is 4-[(R)-(4-methoxyanilino)-[(2S)-1-oxo-2,3-dihydro-1-benzothiophen-2-yl]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(R)-(4-methoxyanilino)-[(2S)-1-oxo-2,3-dihydro-1-benzothiophen-2-yl]methyl]-N,N-dimethylaniline
PubChem CID102406083
Molecular FormulaC24H26N2O2S
Molecular Weight406.55 g/mol
Exact Mass406.17
IUPAC Name4-[(R)-(4-methoxyanilino)-[(2S)-1-oxo-2,3-dihydro-1-benzothiophen-2-yl]methyl]-N,N-dimethylaniline
SMILESCOc1ccc(N[C@H](c2ccc(N(C)C)cc2)[C@@H]2Cc3ccccc3S2=O)cc1
InChIInChI=1S/C24H26N2O2S/c1-26(2)20-12-8-17(9-13-20)24(25-19-10-14-21(28-3)15-11-19)23-16-18-6-4-5-7-22(18)29(23)27/h4-15,23-25H,16H2,1-3H3/t23-,24+,29?/m0/s1
InChIKeyRPVXNAHPOZLJTR-FEMHNBHWSA-N
XLogP4.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-[(R)-(4-methylphenyl)-[(2S)-3-oxo-1,3λ4-benzoxathiol-2-yl]methyl]aniline
CID 101208168
4-methoxy-N-[(S)-[(2R,3S)-3-oxo-1,3λ4-benzoxathiol-2-yl]-[4-(trifluoromethyl)phenyl]methyl]aniline
CID 11133829
4-methoxy-N-[(S)-[(2R)-3-oxo-1,3λ4-benzoxathiol-2-yl]-thiophen-2-ylmethyl]aniline
CID 101208191
N-[4-(dimethylamino)phenyl]-N'-(4-methoxyphenyl)-2,2-dimethylpropanediamide
CID 108969421
N-[cyclopropyl-(4-methylphenyl)methyl]-4-methoxyaniline
CID 43765997
N-[(R)-[(2S)-5,6-dimethoxy-2,3-dihydro-1H-indol-2-yl]-phenylmethyl]-4-methoxyaniline
CID 71490438
3-cyclopropyl-N-[4-(dimethylamino)phenyl]-3-(4-methoxyphenyl)propanamide
CID 110297407
1-N-[1-(3-methoxyphenyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 43616993
2-[(4-methoxyanilino)-phenylmethyl]cycloheptan-1-one
CID 101057458
(2R)-2-[(S)-(4-methoxyanilino)-phenylmethyl]-4-methyl-2H-furan-5-one
CID 100993365
4-N,4-N-bis(4-methoxyphenyl)-1-N,1-N-dimethylbenzene-1,4-diamine
CID 70476118
2-(4-chlorophenyl)-1-(1,3-dihydroisoindol-2-yl)-2-(4-methoxyanilino)ethanone
CID 46178503

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-(4-methoxyanilino)-[(2S)-1-oxo-2,3-dihydro-1-benzothiophen-2-yl]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(R)-(4-methoxyanilino)-[(2S)-1-oxo-2,3-dihydro-1-benzothiophen-2-yl]methyl]-N,N-dimethylaniline (CID 102406083) is 4-[(R)-(4-methoxyanilino)-[(2S)-1-oxo-2,3-dihydro-1-benzothiophen-2-yl]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(R)-(4-methoxyanilino)-[(2S)-1-oxo-2,3-dihydro-1-benzothiophen-2-yl]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(R)-(4-methoxyanilino)-[(2S)-1-oxo-2,3-dihydro-1-benzothiophen-2-yl]methyl]-N,N-dimethylaniline is COc1ccc(N[C@H](c2ccc(N(C)C)cc2)[C@@H]2Cc3ccccc3S2=O)cc1.
What is the InChIKey of 4-[(R)-(4-methoxyanilino)-[(2S)-1-oxo-2,3-dihydro-1-benzothiophen-2-yl]methyl]-N,N-dimethylaniline?
The InChIKey is RPVXNAHPOZLJTR-FEMHNBHWSA-N. The full InChI is InChI=1S/C24H26N2O2S/c1-26(2)20-12-8-17(9-13-20)24(25-19-10-14-21(28-3)15-11-19)23-16-18-6-4-5-7-22(18)29(23)27/h4-15,23-25H,16H2,1-3H3/t23-,24+,29?/m0/s1.
What are the key properties of 4-[(R)-(4-methoxyanilino)-[(2S)-1-oxo-2,3-dihydro-1-benzothiophen-2-yl]methyl]-N,N-dimethylaniline?
4-[(R)-(4-methoxyanilino)-[(2S)-1-oxo-2,3-dihydro-1-benzothiophen-2-yl]methyl]-N,N-dimethylaniline has a molecular weight of 406.55 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-(4-methoxyanilino)-[(2S)-1-oxo-2,3-dihydro-1-benzothiophen-2-yl]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 102406083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).