2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-thiophen-2-ylquinoxaline

C20H14N2O2S2 — CID 10499889

IUPAC2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-thiophen-2-ylquinoxaline
SMILESc1csc(-c2nc3ccccc3nc2SCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H14N2O2S2/c1-2-5-15-14(4-1)21-19(18-6-3-9-25-18)20(22-15)26-11-13-7-8-16-17(10-13)24-12-23-16/h1-10H,11-12H2
InChIKeyVUPLFJCGXKVKIV-UHFFFAOYSA-N
MW378.48 g/mol
LogP5.38
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-thiophen-2-ylquinoxaline

2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-thiophen-2-ylquinoxaline (PubChem CID 10499889) has the molecular formula C20H14N2O2S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-thiophen-2-ylquinoxaline.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-thiophen-2-ylquinoxaline
PubChem CID10499889
Molecular FormulaC20H14N2O2S2
Molecular Weight378.48 g/mol
Exact Mass378.05
IUPAC Name2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-thiophen-2-ylquinoxaline
SMILESc1csc(-c2nc3ccccc3nc2SCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H14N2O2S2/c1-2-5-15-14(4-1)21-19(18-6-3-9-25-18)20(22-15)26-11-13-7-8-16-17(10-13)24-12-23-16/h1-10H,11-12H2
InChIKeyVUPLFJCGXKVKIV-UHFFFAOYSA-N
XLogP5.38
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.48
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2,3-dithiophen-2-ylquinoxaline-6-carboxamide
CID 1329977
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-thiophen-2-ylpyrimidine
CID 171989105
1-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline
CID 2027931
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-4-(4-methoxyphenyl)-6-thiophen-2-ylpyridine-3-carbonitrile
CID 1284159
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-methylquinazolin-4-one
CID 584789
1-(1,3-benzodioxol-5-ylmethyl)-4-(thiophen-2-ylmethyl)piperazine
CID 2838574
6-(1,3-benzodioxol-5-ylmethylsulfanyl)pyridazin-3-amine
CID 121015772
5-(1,3-benzodioxol-5-yl)-4-thiophen-2-ylpyrimidine
CID 141147881
3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 53366503
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-thiophen-2-ylindol-1-yl)ethanone
CID 53049671
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylacetamide
CID 16592616
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-ethylquinazolin-4-one
CID 7559050

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-thiophen-2-ylquinoxaline?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-thiophen-2-ylquinoxaline (CID 10499889) is 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-thiophen-2-ylquinoxaline.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-thiophen-2-ylquinoxaline?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-thiophen-2-ylquinoxaline is c1csc(-c2nc3ccccc3nc2SCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-thiophen-2-ylquinoxaline?
The InChIKey is VUPLFJCGXKVKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O2S2/c1-2-5-15-14(4-1)21-19(18-6-3-9-25-18)20(22-15)26-11-13-7-8-16-17(10-13)24-12-23-16/h1-10H,11-12H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-thiophen-2-ylquinoxaline?
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-thiophen-2-ylquinoxaline has a molecular weight of 378.48 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-thiophen-2-ylquinoxaline is sourced from PubChem (CID 10499889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).