3-chloro-N-[(2S,4R)-1-(4-ethylbenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenyl-1-benzothiophene-2-carboxamide

C34H29ClN2O2S — CID 124544066

IUPAC3-chloro-N-[(2S,4R)-1-(4-ethylbenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenyl-1-benzothiophene-2-carboxamide
SMILESCCc1ccc(C(=O)N2c3ccccc3[C@H](N(C(=O)c3sc4ccccc4c3Cl)c3ccccc3)C[C@@H]2C)cc1
InChIInChI=1S/C34H29ClN2O2S/c1-3-23-17-19-24(20-18-23)33(38)36-22(2)21-29(26-13-7-9-15-28(26)36)37(25-11-5-4-6-12-25)34(39)32-31(35)27-14-8-10-16-30(27)40-32/h4-20,22,29H,3,21H2,1-2H3/t22-,29+/m0/s1
InChIKeyXZUXUAHHOYFZAV-PZGXJGMVSA-N
MW565.14 g/mol
LogP8.94
Rot. Bonds5

About 3-chloro-N-[(2S,4R)-1-(4-ethylbenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenyl-1-benzothiophene-2-carboxamide

3-chloro-N-[(2S,4R)-1-(4-ethylbenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenyl-1-benzothiophene-2-carboxamide (PubChem CID 124544066) has the molecular formula C34H29ClN2O2S and a molecular weight of 565.14 g/mol. Its IUPAC name is 3-chloro-N-[(2S,4R)-1-(4-ethylbenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(2S,4R)-1-(4-ethylbenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenyl-1-benzothiophene-2-carboxamide
PubChem CID124544066
Molecular FormulaC34H29ClN2O2S
Molecular Weight565.14 g/mol
Exact Mass564.16
IUPAC Name3-chloro-N-[(2S,4R)-1-(4-ethylbenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenyl-1-benzothiophene-2-carboxamide
SMILESCCc1ccc(C(=O)N2c3ccccc3[C@H](N(C(=O)c3sc4ccccc4c3Cl)c3ccccc3)C[C@@H]2C)cc1
InChIInChI=1S/C34H29ClN2O2S/c1-3-23-17-19-24(20-18-23)33(38)36-22(2)21-29(26-13-7-9-15-28(26)36)37(25-11-5-4-6-12-25)34(39)32-31(35)27-14-8-10-16-30(27)40-32/h4-20,22,29H,3,21H2,1-2H3/t22-,29+/m0/s1
InChIKeyXZUXUAHHOYFZAV-PZGXJGMVSA-N
XLogP8.94
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.14
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R,4S)-1-(4-bromobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
CID 21093039
N-[1-(4-ethylbenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-2-naphthalen-2-yloxy-N-phenylacetamide
CID 23991694
3-chloro-N-[(2S,4R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-6-nitro-N-phenyl-1-benzothiophene-2-carboxamide
CID 124600418
N-[(2S,4S)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylthiophene-2-carboxamide
CID 1108479
N-[(2R,4S)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzamide
CID 1315658
N-[(2S,4R)-1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
CID 86592013
N-(4-chlorophenyl)-N-[(4S)-1-(4-hydroxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]propanamide
CID 69466487
N-[(2R,4S)-1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
CID 21093030
2-[4-[(2R,4S)-2-methyl-4-(N-propanoylanilino)-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]acetic acid
CID 68918397
N-[(2R,4S)-2-methyl-1-(1-oxidopyridin-1-ium-4-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 21100551
N-[(2S,4R)-1-[4-(1,3-benzothiazol-2-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-chlorophenyl)acetamide
CID 58860007
(E)-4-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-4-oxobut-2-enoic acid
CID 46879132

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2S,4R)-1-(4-ethylbenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(2S,4R)-1-(4-ethylbenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenyl-1-benzothiophene-2-carboxamide (CID 124544066) is 3-chloro-N-[(2S,4R)-1-(4-ethylbenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(2S,4R)-1-(4-ethylbenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(2S,4R)-1-(4-ethylbenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenyl-1-benzothiophene-2-carboxamide is CCc1ccc(C(=O)N2c3ccccc3[C@H](N(C(=O)c3sc4ccccc4c3Cl)c3ccccc3)C[C@@H]2C)cc1.
What is the InChIKey of 3-chloro-N-[(2S,4R)-1-(4-ethylbenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenyl-1-benzothiophene-2-carboxamide?
The InChIKey is XZUXUAHHOYFZAV-PZGXJGMVSA-N. The full InChI is InChI=1S/C34H29ClN2O2S/c1-3-23-17-19-24(20-18-23)33(38)36-22(2)21-29(26-13-7-9-15-28(26)36)37(25-11-5-4-6-12-25)34(39)32-31(35)27-14-8-10-16-30(27)40-32/h4-20,22,29H,3,21H2,1-2H3/t22-,29+/m0/s1.
What are the key properties of 3-chloro-N-[(2S,4R)-1-(4-ethylbenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenyl-1-benzothiophene-2-carboxamide?
3-chloro-N-[(2S,4R)-1-(4-ethylbenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenyl-1-benzothiophene-2-carboxamide has a molecular weight of 565.14 g/mol, XLogP of 8.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2S,4R)-1-(4-ethylbenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 124544066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).