(2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)phenyl]-3-(2-methoxyphenyl)propanethioamide

C31H24ClFN2OS — CID 175090031

IUPAC(2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)phenyl]-3-(2-methoxyphenyl)propanethioamide
SMILESCOc1ccccc1C[C@@H](C(=S)Nc1ccc(Cl)cc1)c1ccc(-c2ccnc3ccc(F)cc23)cc1
InChIInChI=1S/C31H24ClFN2OS/c1-36-30-5-3-2-4-22(30)18-27(31(37)35-25-13-10-23(32)11-14-25)21-8-6-20(7-9-21)26-16-17-34-29-15-12-24(33)19-28(26)29/h2-17,19,27H,18H2,1H3,(H,35,37)/t27-/m1/s1
InChIKeyQPQCBYGZISCAHG-HHHXNRCGSA-N
MW527.06 g/mol
LogP8.47
Rot. Bonds7

About (2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)phenyl]-3-(2-methoxyphenyl)propanethioamide

(2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)phenyl]-3-(2-methoxyphenyl)propanethioamide (PubChem CID 175090031) has the molecular formula C31H24ClFN2OS and a molecular weight of 527.06 g/mol. Its IUPAC name is (2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)phenyl]-3-(2-methoxyphenyl)propanethioamide.

Molecular Properties

Compound Name(2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)phenyl]-3-(2-methoxyphenyl)propanethioamide
PubChem CID175090031
Molecular FormulaC31H24ClFN2OS
Molecular Weight527.06 g/mol
Exact Mass526.13
IUPAC Name(2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)phenyl]-3-(2-methoxyphenyl)propanethioamide
SMILESCOc1ccccc1C[C@@H](C(=S)Nc1ccc(Cl)cc1)c1ccc(-c2ccnc3ccc(F)cc23)cc1
InChIInChI=1S/C31H24ClFN2OS/c1-36-30-5-3-2-4-22(30)18-27(31(37)35-25-13-10-23(32)11-14-25)21-8-6-20(7-9-21)26-16-17-34-29-15-12-24(33)19-28(26)29/h2-17,19,27H,18H2,1H3,(H,35,37)/t27-/m1/s1
InChIKeyQPQCBYGZISCAHG-HHHXNRCGSA-N
XLogP8.47
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.06
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(4-cyanophenyl)-2-[4-(6-fluoroquinolin-4-yl)phenyl]-3-(2-methoxyphenyl)propanamide
CID 175090494
(2R)-2-[4-(6-fluoroquinolin-4-yl)phenyl]-3-(2-methoxyphenyl)-N-(oxan-4-yl)propanamide
CID 175090934
N-(4-chlorophenyl)-4-[2-(2-methoxyphenyl)ethylamino]pyridine-2-carboxamide
CID 109214357
4,6-bis(4-chlorophenyl)quinoline
CID 11187194
2-(5-chloro-3-fluoro-2-pyridinyl)-3-(2-methoxyphenyl)propanoic acid
CID 104572872
2-(4-chlorophenyl)-N-[2-(2-methoxyphenyl)ethyl]-3-pyridin-2-ylpropanamide
CID 110296691
4-[1-chloro-2-(2-methoxyphenyl)ethyl]-1-fluoro-2-methylbenzene
CID 63543003
[1-(2-chloro-5-fluorophenyl)-3-(2-methoxyphenyl)propan-2-yl]hydrazine
CID 102623265
2-[(2-chloro-5-fluorophenyl)methyl]-3-(2-methoxyphenyl)propan-1-ol
CID 102621217
4-(4-chloroanilino)-2-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid
CID 23819736
N-(4-chlorophenyl)-2-[(2-methoxyphenyl)methylamino]pyridine-4-carboxamide
CID 109171137
1-(3,4-difluorophenyl)-2-(2-methoxyphenyl)ethanol
CID 61089068

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)phenyl]-3-(2-methoxyphenyl)propanethioamide?
The IUPAC name of (2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)phenyl]-3-(2-methoxyphenyl)propanethioamide (CID 175090031) is (2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)phenyl]-3-(2-methoxyphenyl)propanethioamide.
What is the SMILES notation for (2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)phenyl]-3-(2-methoxyphenyl)propanethioamide?
The canonical SMILES for (2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)phenyl]-3-(2-methoxyphenyl)propanethioamide is COc1ccccc1C[C@@H](C(=S)Nc1ccc(Cl)cc1)c1ccc(-c2ccnc3ccc(F)cc23)cc1.
What is the InChIKey of (2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)phenyl]-3-(2-methoxyphenyl)propanethioamide?
The InChIKey is QPQCBYGZISCAHG-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H24ClFN2OS/c1-36-30-5-3-2-4-22(30)18-27(31(37)35-25-13-10-23(32)11-14-25)21-8-6-20(7-9-21)26-16-17-34-29-15-12-24(33)19-28(26)29/h2-17,19,27H,18H2,1H3,(H,35,37)/t27-/m1/s1.
What are the key properties of (2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)phenyl]-3-(2-methoxyphenyl)propanethioamide?
(2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)phenyl]-3-(2-methoxyphenyl)propanethioamide has a molecular weight of 527.06 g/mol, XLogP of 8.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)phenyl]-3-(2-methoxyphenyl)propanethioamide is sourced from PubChem (CID 175090031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).