6-[(4-chlorothiophen-2-yl)methylamino]-1,4-dihydroquinoxaline-2,3-dione

C13H10ClN3O2S — CID 79419720

IUPAC6-[(4-chlorothiophen-2-yl)methylamino]-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2ccc(NCc3cc(Cl)cs3)cc2[nH]c1=O
InChIInChI=1S/C13H10ClN3O2S/c14-7-3-9(20-6-7)5-15-8-1-2-10-11(4-8)17-13(19)12(18)16-10/h1-4,6,15H,5H2,(H,16,18)(H,17,19)
InChIKeyXCKDKTVFPXIOPD-UHFFFAOYSA-N
MW307.76 g/mol
LogP2.54
Rot. Bonds3

About 6-[(4-chlorothiophen-2-yl)methylamino]-1,4-dihydroquinoxaline-2,3-dione

6-[(4-chlorothiophen-2-yl)methylamino]-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 79419720) has the molecular formula C13H10ClN3O2S and a molecular weight of 307.76 g/mol. Its IUPAC name is 6-[(4-chlorothiophen-2-yl)methylamino]-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6-[(4-chlorothiophen-2-yl)methylamino]-1,4-dihydroquinoxaline-2,3-dione
PubChem CID79419720
Molecular FormulaC13H10ClN3O2S
Molecular Weight307.76 g/mol
Exact Mass307.02
IUPAC Name6-[(4-chlorothiophen-2-yl)methylamino]-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2ccc(NCc3cc(Cl)cs3)cc2[nH]c1=O
InChIInChI=1S/C13H10ClN3O2S/c14-7-3-9(20-6-7)5-15-8-1-2-10-11(4-8)17-13(19)12(18)16-10/h1-4,6,15H,5H2,(H,16,18)(H,17,19)
InChIKeyXCKDKTVFPXIOPD-UHFFFAOYSA-N
XLogP2.54
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[(4-chlorothiophen-2-yl)methylamino]-1,4-dihydroquinoxaline-2,3-dione with MolForge

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Related Compounds

N-[(4-chlorothiophen-2-yl)methyl]-4-fluoroaniline
CID 79420119
4-N-[(4-chlorothiophen-2-yl)methyl]benzene-1,4-diamine
CID 22486438
3-bromo-N-[(4-chlorothiophen-2-yl)methyl]-4-fluoroaniline
CID 104775781
4-bromo-N-[(4-chlorothiophen-2-yl)methyl]-3-methoxyaniline
CID 82857510
N-[4-[(4-chlorothiophen-2-yl)methylamino]phenyl]propanamide
CID 79419634
5-(1,3-thiazol-5-ylmethylamino)-1,3-dihydrobenzimidazol-2-one
CID 55110337
2-[4-[(4-chlorothiophen-2-yl)methylamino]phenyl]ethanol
CID 79419830
4-[(4-chlorothiophen-2-yl)methylamino]-N-methylbenzenesulfonamide
CID 79420418
N-[(4-chlorothiophen-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 79419517
2,4,6-trichloro-N-[(4-chlorothiophen-2-yl)methyl]aniline
CID 79420568
3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-4-propan-2-yloxyaniline
CID 79420590
6-[(3-fluorophenyl)methylamino]-1,4-dihydroquinoxaline-2,3-dione
CID 43723400

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorothiophen-2-yl)methylamino]-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6-[(4-chlorothiophen-2-yl)methylamino]-1,4-dihydroquinoxaline-2,3-dione (CID 79419720) is 6-[(4-chlorothiophen-2-yl)methylamino]-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6-[(4-chlorothiophen-2-yl)methylamino]-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6-[(4-chlorothiophen-2-yl)methylamino]-1,4-dihydroquinoxaline-2,3-dione is O=c1[nH]c2ccc(NCc3cc(Cl)cs3)cc2[nH]c1=O.
What is the InChIKey of 6-[(4-chlorothiophen-2-yl)methylamino]-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is XCKDKTVFPXIOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O2S/c14-7-3-9(20-6-7)5-15-8-1-2-10-11(4-8)17-13(19)12(18)16-10/h1-4,6,15H,5H2,(H,16,18)(H,17,19).
What are the key properties of 6-[(4-chlorothiophen-2-yl)methylamino]-1,4-dihydroquinoxaline-2,3-dione?
6-[(4-chlorothiophen-2-yl)methylamino]-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 307.76 g/mol, XLogP of 2.54, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorothiophen-2-yl)methylamino]-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 79419720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).