furan-2-yl-[(3S)-3-methyl-7-(4-morpholin-4-ylsulfonylphenyl)-4-prop-1-en-2-yl-2,3-dihydroquinoxalin-1-yl]methanone

C27H29N3O5S — CID 118080656

IUPACfuran-2-yl-[(3S)-3-methyl-7-(4-morpholin-4-ylsulfonylphenyl)-4-prop-1-en-2-yl-2,3-dihydroquinoxalin-1-yl]methanone
SMILESC=C(C)N1c2ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2N(C(=O)c2ccco2)C[C@@H]1C
InChIInChI=1S/C27H29N3O5S/c1-19(2)30-20(3)18-29(27(31)26-5-4-14-35-26)25-17-22(8-11-24(25)30)21-6-9-23(10-7-21)36(32,33)28-12-15-34-16-13-28/h4-11,14,17,20H,1,12-13,15-16,18H2,2-3H3/t20-/m0/s1
InChIKeyGEMKVJUOKMQJSE-FQEVSTJZSA-N
MW507.61 g/mol
LogP4.36
Rot. Bonds5

About furan-2-yl-[(3S)-3-methyl-7-(4-morpholin-4-ylsulfonylphenyl)-4-prop-1-en-2-yl-2,3-dihydroquinoxalin-1-yl]methanone

furan-2-yl-[(3S)-3-methyl-7-(4-morpholin-4-ylsulfonylphenyl)-4-prop-1-en-2-yl-2,3-dihydroquinoxalin-1-yl]methanone (PubChem CID 118080656) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is furan-2-yl-[(3S)-3-methyl-7-(4-morpholin-4-ylsulfonylphenyl)-4-prop-1-en-2-yl-2,3-dihydroquinoxalin-1-yl]methanone.

Molecular Properties

Compound Namefuran-2-yl-[(3S)-3-methyl-7-(4-morpholin-4-ylsulfonylphenyl)-4-prop-1-en-2-yl-2,3-dihydroquinoxalin-1-yl]methanone
PubChem CID118080656
Molecular FormulaC27H29N3O5S
Molecular Weight507.61 g/mol
Exact Mass507.18
IUPAC Namefuran-2-yl-[(3S)-3-methyl-7-(4-morpholin-4-ylsulfonylphenyl)-4-prop-1-en-2-yl-2,3-dihydroquinoxalin-1-yl]methanone
SMILESC=C(C)N1c2ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2N(C(=O)c2ccco2)C[C@@H]1C
InChIInChI=1S/C27H29N3O5S/c1-19(2)30-20(3)18-29(27(31)26-5-4-14-35-26)25-17-22(8-11-24(25)30)21-6-9-23(10-7-21)36(32,33)28-12-15-34-16-13-28/h4-11,14,17,20H,1,12-13,15-16,18H2,2-3H3/t20-/m0/s1
InChIKeyGEMKVJUOKMQJSE-FQEVSTJZSA-N
XLogP4.36
TPSA83.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2S)-1-acetyl-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-N-methylbenzenesulfonamide
CID 118080365
1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-phenyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079690
1-[(2S)-6-(4-fluorophenyl)-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118080057
1-[4-(furan-2-carbonyl)-2-methyl-6-[4-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123620645
4,5-dihydro-1,2-oxazol-5-yl-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]methanone
CID 163745014
1-[4-(furan-2-carbonyl)-6-[4-[1-(2-hydroxyethylamino)ethenyl]phenyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 146340731
1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-[4-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079116
1-[2-ethyl-4-(furan-2-carbonyl)-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079139
5-[(2S)-1-acetyl-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-1,3-dimethylbenzimidazol-2-one
CID 118079335
1-[(2S)-6-[3-(dimethylamino)phenyl]-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079242
1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079424
1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(1,3-oxazol-2-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118078994

Frequently Asked Questions

What is the IUPAC name of furan-2-yl-[(3S)-3-methyl-7-(4-morpholin-4-ylsulfonylphenyl)-4-prop-1-en-2-yl-2,3-dihydroquinoxalin-1-yl]methanone?
The IUPAC name of furan-2-yl-[(3S)-3-methyl-7-(4-morpholin-4-ylsulfonylphenyl)-4-prop-1-en-2-yl-2,3-dihydroquinoxalin-1-yl]methanone (CID 118080656) is furan-2-yl-[(3S)-3-methyl-7-(4-morpholin-4-ylsulfonylphenyl)-4-prop-1-en-2-yl-2,3-dihydroquinoxalin-1-yl]methanone.
What is the SMILES notation for furan-2-yl-[(3S)-3-methyl-7-(4-morpholin-4-ylsulfonylphenyl)-4-prop-1-en-2-yl-2,3-dihydroquinoxalin-1-yl]methanone?
The canonical SMILES for furan-2-yl-[(3S)-3-methyl-7-(4-morpholin-4-ylsulfonylphenyl)-4-prop-1-en-2-yl-2,3-dihydroquinoxalin-1-yl]methanone is C=C(C)N1c2ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2N(C(=O)c2ccco2)C[C@@H]1C.
What is the InChIKey of furan-2-yl-[(3S)-3-methyl-7-(4-morpholin-4-ylsulfonylphenyl)-4-prop-1-en-2-yl-2,3-dihydroquinoxalin-1-yl]methanone?
The InChIKey is GEMKVJUOKMQJSE-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-19(2)30-20(3)18-29(27(31)26-5-4-14-35-26)25-17-22(8-11-24(25)30)21-6-9-23(10-7-21)36(32,33)28-12-15-34-16-13-28/h4-11,14,17,20H,1,12-13,15-16,18H2,2-3H3/t20-/m0/s1.
What are the key properties of furan-2-yl-[(3S)-3-methyl-7-(4-morpholin-4-ylsulfonylphenyl)-4-prop-1-en-2-yl-2,3-dihydroquinoxalin-1-yl]methanone?
furan-2-yl-[(3S)-3-methyl-7-(4-morpholin-4-ylsulfonylphenyl)-4-prop-1-en-2-yl-2,3-dihydroquinoxalin-1-yl]methanone has a molecular weight of 507.61 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-yl-[(3S)-3-methyl-7-(4-morpholin-4-ylsulfonylphenyl)-4-prop-1-en-2-yl-2,3-dihydroquinoxalin-1-yl]methanone is sourced from PubChem (CID 118080656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).