(4S,7S)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C27H22F2N2O2S — CID 1230681

IUPAC(4S,7S)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(F)cc2F)[C@@H](c2cccs2)C2=C(C[C@H](c3ccccc3)CC2=O)N1
InChIInChI=1S/C27H22F2N2O2S/c1-15-24(27(33)31-20-10-9-18(28)14-19(20)29)26(23-8-5-11-34-23)25-21(30-15)12-17(13-22(25)32)16-6-3-2-4-7-16/h2-11,14,17,26,30H,12-13H2,1H3,(H,31,33)/t17-,26+/m0/s1
InChIKeyKLSQLFRMPMALCK-MRDQGFSESA-N
MW476.55 g/mol
LogP6.03
Rot. Bonds4

About (4S,7S)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

(4S,7S)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 1230681) has the molecular formula C27H22F2N2O2S and a molecular weight of 476.55 g/mol. Its IUPAC name is (4S,7S)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name(4S,7S)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
PubChem CID1230681
Molecular FormulaC27H22F2N2O2S
Molecular Weight476.55 g/mol
Exact Mass476.14
IUPAC Name(4S,7S)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(F)cc2F)[C@@H](c2cccs2)C2=C(C[C@H](c3ccccc3)CC2=O)N1
InChIInChI=1S/C27H22F2N2O2S/c1-15-24(27(33)31-20-10-9-18(28)14-19(20)29)26(23-8-5-11-34-23)25-21(30-15)12-17(13-22(25)32)16-6-3-2-4-7-16/h2-11,14,17,26,30H,12-13H2,1H3,(H,31,33)/t17-,26+/m0/s1
InChIKeyKLSQLFRMPMALCK-MRDQGFSESA-N
XLogP6.03
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.55
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4S,7S)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide with MolForge

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Related Compounds

(4S,7R)-N-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 92848696
(4S,7S)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1024367
(4S,7S)-N-(2,4-difluorophenyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1023620
N-(3-fluorophenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 5294816
(4R,7S)-N-(2-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 92848721
(4R,7R)-N-(3-fluorophenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1340064
N-(2,6-difluorophenyl)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 2900101
N-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 2901464
(4R,7S)-4-(4-chlorophenyl)-N-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1340122
N-(4-fluorophenyl)-2-methyl-5-oxo-4-pyridin-3-yl-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 4919835
N-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 23861321
(4S,7S)-N-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 92848723

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The IUPAC name of (4S,7S)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 1230681) is (4S,7S)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.
What is the SMILES notation for (4S,7S)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The canonical SMILES for (4S,7S)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is CC1=C(C(=O)Nc2ccc(F)cc2F)[C@@H](c2cccs2)C2=C(C[C@H](c3ccccc3)CC2=O)N1.
What is the InChIKey of (4S,7S)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The InChIKey is KLSQLFRMPMALCK-MRDQGFSESA-N. The full InChI is InChI=1S/C27H22F2N2O2S/c1-15-24(27(33)31-20-10-9-18(28)14-19(20)29)26(23-8-5-11-34-23)25-21(30-15)12-17(13-22(25)32)16-6-3-2-4-7-16/h2-11,14,17,26,30H,12-13H2,1H3,(H,31,33)/t17-,26+/m0/s1.
What are the key properties of (4S,7S)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
(4S,7S)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 476.55 g/mol, XLogP of 6.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 1230681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).