1-[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-thiophen-2-ylethanone

C22H22N2OS — CID 7381090

IUPAC1-[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-thiophen-2-ylethanone
SMILESC[C@@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)Cc1cccs1
InChIInChI=1S/C22H22N2OS/c1-16-14-20(23-17-8-3-2-4-9-17)19-11-5-6-12-21(19)24(16)22(25)15-18-10-7-13-26-18/h2-13,16,20,23H,14-15H2,1H3/t16-,20-/m1/s1
InChIKeyBYWGDRGGEFFLMQ-OXQOHEQNSA-N
MW362.50 g/mol
LogP5.27
Rot. Bonds4

About 1-[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-thiophen-2-ylethanone

1-[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 7381090) has the molecular formula C22H22N2OS and a molecular weight of 362.50 g/mol. Its IUPAC name is 1-[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-thiophen-2-ylethanone
PubChem CID7381090
Molecular FormulaC22H22N2OS
Molecular Weight362.50 g/mol
Exact Mass362.15
IUPAC Name1-[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-thiophen-2-ylethanone
SMILESC[C@@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)Cc1cccs1
InChIInChI=1S/C22H22N2OS/c1-16-14-20(23-17-8-3-2-4-9-17)19-11-5-6-12-21(19)24(16)22(25)15-18-10-7-13-26-18/h2-13,16,20,23H,14-15H2,1H3/t16-,20-/m1/s1
InChIKeyBYWGDRGGEFFLMQ-OXQOHEQNSA-N
XLogP5.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.50
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-thiophen-2-ylethanone with MolForge

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Related Compounds

[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-thiophen-2-ylmethanone
CID 713549
1-[(2S,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 1341342
1-adamantyl-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 29056322
1-[(2S,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-(2-chlorophenoxy)ethanone
CID 2238093
N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]propanamide
CID 160893183
[(2S,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(2-fluorophenyl)methanone
CID 1048856
(4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-bromophenyl)methanone
CID 2843974
N-[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenyl-2-thiophen-2-ylacetamide
CID 40771805
2-amino-N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]acetamide
CID 153348007
2-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]anilino]-1,3-oxazole-4-carboxylic acid
CID 153348000
1-(4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-(furan-2-yl)prop-2-en-1-one
CID 578056
3-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoyl]amino]propylcarbamic acid
CID 175077923

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-thiophen-2-ylethanone (CID 7381090) is 1-[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-thiophen-2-ylethanone is C[C@@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)Cc1cccs1.
What is the InChIKey of 1-[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is BYWGDRGGEFFLMQ-OXQOHEQNSA-N. The full InChI is InChI=1S/C22H22N2OS/c1-16-14-20(23-17-8-3-2-4-9-17)19-11-5-6-12-21(19)24(16)22(25)15-18-10-7-13-26-18/h2-13,16,20,23H,14-15H2,1H3/t16-,20-/m1/s1.
What are the key properties of 1-[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-thiophen-2-ylethanone?
1-[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 362.50 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 7381090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).