5-[(2S,4R)-4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-N,N-dimethylthiophene-2-carboxamide

C26H27N3O3S — CID 69428031

IUPAC5-[(2S,4R)-4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-N,N-dimethylthiophene-2-carboxamide
SMILESCC(=O)N(c1ccccc1)[C@@H]1C[C@H](C)N(C(=O)c2ccc(C(=O)N(C)C)s2)c2ccccc21
InChIInChI=1S/C26H27N3O3S/c1-17-16-22(29(18(2)30)19-10-6-5-7-11-19)20-12-8-9-13-21(20)28(17)26(32)24-15-14-23(33-24)25(31)27(3)4/h5-15,17,22H,16H2,1-4H3/t17-,22+/m0/s1
InChIKeyHPSQLBZZPKGKRL-HTAPYJJXSA-N
MW461.59 g/mol
LogP4.98
Rot. Bonds4

About 5-[(2S,4R)-4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-N,N-dimethylthiophene-2-carboxamide

5-[(2S,4R)-4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-N,N-dimethylthiophene-2-carboxamide (PubChem CID 69428031) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 5-[(2S,4R)-4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-N,N-dimethylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(2S,4R)-4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-N,N-dimethylthiophene-2-carboxamide
PubChem CID69428031
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name5-[(2S,4R)-4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-N,N-dimethylthiophene-2-carboxamide
SMILESCC(=O)N(c1ccccc1)[C@@H]1C[C@H](C)N(C(=O)c2ccc(C(=O)N(C)C)s2)c2ccccc21
InChIInChI=1S/C26H27N3O3S/c1-17-16-22(29(18(2)30)19-10-6-5-7-11-19)20-12-8-9-13-21(20)28(17)26(32)24-15-14-23(33-24)25(31)27(3)4/h5-15,17,22H,16H2,1-4H3/t17-,22+/m0/s1
InChIKeyHPSQLBZZPKGKRL-HTAPYJJXSA-N
XLogP4.98
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3,5-dimethylthiophene-2-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 58859966
N-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 10070718
N-[(2R,4S)-1-(2-iodobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 2306858
N-[(2S,4R)-2-methyl-1-(pyridine-2-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 69430847
N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-hydroxyphenyl)acetamide
CID 69427096
N-[(2R,4S)-2-methyl-1-(1-oxidopyridin-1-ium-4-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 21100551
N-[(2R,4S)-1-(2,5-dimethylpyrazole-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 21093009
N-[(4S)-1-(2,5-dimethylpyrazole-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 69464580
N-[2-methyl-1-(6-methylpyridine-2-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 10092342
N-[1-(3,4-difluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 58859677
N-[2-methyl-1-(quinoline-2-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 10003104
N-[(2S,4R)-1-(2-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 87830961

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,4R)-4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-N,N-dimethylthiophene-2-carboxamide?
The IUPAC name of 5-[(2S,4R)-4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-N,N-dimethylthiophene-2-carboxamide (CID 69428031) is 5-[(2S,4R)-4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-N,N-dimethylthiophene-2-carboxamide.
What is the SMILES notation for 5-[(2S,4R)-4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-N,N-dimethylthiophene-2-carboxamide?
The canonical SMILES for 5-[(2S,4R)-4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-N,N-dimethylthiophene-2-carboxamide is CC(=O)N(c1ccccc1)[C@@H]1C[C@H](C)N(C(=O)c2ccc(C(=O)N(C)C)s2)c2ccccc21.
What is the InChIKey of 5-[(2S,4R)-4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-N,N-dimethylthiophene-2-carboxamide?
The InChIKey is HPSQLBZZPKGKRL-HTAPYJJXSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-17-16-22(29(18(2)30)19-10-6-5-7-11-19)20-12-8-9-13-21(20)28(17)26(32)24-15-14-23(33-24)25(31)27(3)4/h5-15,17,22H,16H2,1-4H3/t17-,22+/m0/s1.
What are the key properties of 5-[(2S,4R)-4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-N,N-dimethylthiophene-2-carboxamide?
5-[(2S,4R)-4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-N,N-dimethylthiophene-2-carboxamide has a molecular weight of 461.59 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,4R)-4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-N,N-dimethylthiophene-2-carboxamide is sourced from PubChem (CID 69428031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).