2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]-3-methylquinoxaline

C19H17ClN2O2S — CID 112795966

IUPAC2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]-3-methylquinoxaline
SMILESCc1nc2ccccc2nc1CSCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C19H17ClN2O2S/c1-12-17(22-16-5-3-2-4-15(16)21-12)11-25-10-13-8-14(20)19-18(9-13)23-6-7-24-19/h2-5,8-9H,6-7,10-11H2,1H3
InChIKeyFMEXALHBEQGTAY-UHFFFAOYSA-N
MW372.88 g/mol
LogP4.80
Rot. Bonds4

About 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]-3-methylquinoxaline

2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]-3-methylquinoxaline (PubChem CID 112795966) has the molecular formula C19H17ClN2O2S and a molecular weight of 372.88 g/mol. Its IUPAC name is 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]-3-methylquinoxaline.

Molecular Properties

Compound Name2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]-3-methylquinoxaline
PubChem CID112795966
Molecular FormulaC19H17ClN2O2S
Molecular Weight372.88 g/mol
Exact Mass372.07
IUPAC Name2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]-3-methylquinoxaline
SMILESCc1nc2ccccc2nc1CSCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C19H17ClN2O2S/c1-12-17(22-16-5-3-2-4-15(16)21-12)11-25-10-13-8-14(20)19-18(9-13)23-6-7-24-19/h2-5,8-9H,6-7,10-11H2,1H3
InChIKeyFMEXALHBEQGTAY-UHFFFAOYSA-N
XLogP4.80
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]-3-methylquinoxaline with MolForge

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Related Compounds

2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1,3-benzothiazole
CID 7603789
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 8968921
6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 32965151
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 51283353
N-(1,3-benzoxazol-2-ylmethyl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylmethanamine
CID 78900635
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2-fluorophenyl)acetamide
CID 8968598
2-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]ethyl]pyridine
CID 78860421
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one
CID 18225105
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl quinoline-2-carboxylate
CID 9291598
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]ethanol
CID 43417029
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]acetamide
CID 18121560
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-N-propan-2-ylacetamide
CID 8970109

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]-3-methylquinoxaline?
The IUPAC name of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]-3-methylquinoxaline (CID 112795966) is 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]-3-methylquinoxaline.
What is the SMILES notation for 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]-3-methylquinoxaline?
The canonical SMILES for 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]-3-methylquinoxaline is Cc1nc2ccccc2nc1CSCc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]-3-methylquinoxaline?
The InChIKey is FMEXALHBEQGTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O2S/c1-12-17(22-16-5-3-2-4-15(16)21-12)11-25-10-13-8-14(20)19-18(9-13)23-6-7-24-19/h2-5,8-9H,6-7,10-11H2,1H3.
What are the key properties of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]-3-methylquinoxaline?
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]-3-methylquinoxaline has a molecular weight of 372.88 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]-3-methylquinoxaline is sourced from PubChem (CID 112795966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).