3-(4-benzyl-7-chloro-3-oxoquinoxalin-2-yl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]propanamide

C27H24ClN3O2S — CID 41113355

IUPAC3-(4-benzyl-7-chloro-3-oxoquinoxalin-2-yl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]propanamide
SMILESO=C(CCc1nc2cc(Cl)ccc2n(Cc2ccccc2)c1=O)N[C@@H]1CCSc2ccccc21
InChIInChI=1S/C27H24ClN3O2S/c28-19-10-12-24-23(16-19)29-22(27(33)31(24)17-18-6-2-1-3-7-18)11-13-26(32)30-21-14-15-34-25-9-5-4-8-20(21)25/h1-10,12,16,21H,11,13-15,17H2,(H,30,32)/t21-/m1/s1
InChIKeyYWQCBFHTYHMNLO-OAQYLSRUSA-N
MW490.03 g/mol
LogP5.38
Rot. Bonds6

About 3-(4-benzyl-7-chloro-3-oxoquinoxalin-2-yl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]propanamide

3-(4-benzyl-7-chloro-3-oxoquinoxalin-2-yl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]propanamide (PubChem CID 41113355) has the molecular formula C27H24ClN3O2S and a molecular weight of 490.03 g/mol. Its IUPAC name is 3-(4-benzyl-7-chloro-3-oxoquinoxalin-2-yl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]propanamide.

Molecular Properties

Compound Name3-(4-benzyl-7-chloro-3-oxoquinoxalin-2-yl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]propanamide
PubChem CID41113355
Molecular FormulaC27H24ClN3O2S
Molecular Weight490.03 g/mol
Exact Mass489.13
IUPAC Name3-(4-benzyl-7-chloro-3-oxoquinoxalin-2-yl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]propanamide
SMILESO=C(CCc1nc2cc(Cl)ccc2n(Cc2ccccc2)c1=O)N[C@@H]1CCSc2ccccc21
InChIInChI=1S/C27H24ClN3O2S/c28-19-10-12-24-23(16-19)29-22(27(33)31(24)17-18-6-2-1-3-7-18)11-13-26(32)30-21-14-15-34-25-9-5-4-8-20(21)25/h1-10,12,16,21H,11,13-15,17H2,(H,30,32)/t21-/m1/s1
InChIKeyYWQCBFHTYHMNLO-OAQYLSRUSA-N
XLogP5.38
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.03
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 17472322
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide
CID 71898087
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-(4-benzyl-7-chloro-3-oxoquinoxalin-2-yl)propanoate
CID 3720581
1-benzyl-6-chloro-3-(2,2,2-trifluoroethyl)quinoxalin-2-one
CID 134851273
3-(2-aminophenyl)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)propanamide;hydrochloride
CID 120608399
N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-phenylpropanamide
CID 26468672
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-phenylpropanamide
CID 26468671
2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]acetamide
CID 41013547
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-ethoxyphenyl)propanamide
CID 46671847
6-chloro-N-(2-phenylethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43232508
N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
CID 40938134
[2-(cyclopropylamino)-2-oxoethyl] 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate
CID 3444662

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzyl-7-chloro-3-oxoquinoxalin-2-yl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]propanamide?
The IUPAC name of 3-(4-benzyl-7-chloro-3-oxoquinoxalin-2-yl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]propanamide (CID 41113355) is 3-(4-benzyl-7-chloro-3-oxoquinoxalin-2-yl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]propanamide.
What is the SMILES notation for 3-(4-benzyl-7-chloro-3-oxoquinoxalin-2-yl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]propanamide?
The canonical SMILES for 3-(4-benzyl-7-chloro-3-oxoquinoxalin-2-yl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]propanamide is O=C(CCc1nc2cc(Cl)ccc2n(Cc2ccccc2)c1=O)N[C@@H]1CCSc2ccccc21.
What is the InChIKey of 3-(4-benzyl-7-chloro-3-oxoquinoxalin-2-yl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]propanamide?
The InChIKey is YWQCBFHTYHMNLO-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H24ClN3O2S/c28-19-10-12-24-23(16-19)29-22(27(33)31(24)17-18-6-2-1-3-7-18)11-13-26(32)30-21-14-15-34-25-9-5-4-8-20(21)25/h1-10,12,16,21H,11,13-15,17H2,(H,30,32)/t21-/m1/s1.
What are the key properties of 3-(4-benzyl-7-chloro-3-oxoquinoxalin-2-yl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]propanamide?
3-(4-benzyl-7-chloro-3-oxoquinoxalin-2-yl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]propanamide has a molecular weight of 490.03 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzyl-7-chloro-3-oxoquinoxalin-2-yl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]propanamide is sourced from PubChem (CID 41113355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).