[2-(furan-2-ylmethylamino)-2-oxoethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate

C21H19NO5S — CID 7683720

IUPAC[2-(furan-2-ylmethylamino)-2-oxoethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
SMILESCOc1ccc2c(c1)CCc1cc(C(=O)OCC(=O)NCc3ccco3)sc1-2
InChIInChI=1S/C21H19NO5S/c1-25-15-6-7-17-13(9-15)4-5-14-10-18(28-20(14)17)21(24)27-12-19(23)22-11-16-3-2-8-26-16/h2-3,6-10H,4-5,11-12H2,1H3,(H,22,23)
InChIKeyCGEVIHRVMSYZID-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.59
Rot. Bonds6

About [2-(furan-2-ylmethylamino)-2-oxoethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate

[2-(furan-2-ylmethylamino)-2-oxoethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate (PubChem CID 7683720) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)-2-oxoethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
PubChem CID7683720
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
SMILESCOc1ccc2c(c1)CCc1cc(C(=O)OCC(=O)NCc3ccco3)sc1-2
InChIInChI=1S/C21H19NO5S/c1-25-15-6-7-17-13(9-15)4-5-14-10-18(28-20(14)17)21(24)27-12-19(23)22-11-16-3-2-8-26-16/h2-3,6-10H,4-5,11-12H2,1H3,(H,22,23)
InChIKeyCGEVIHRVMSYZID-UHFFFAOYSA-N
XLogP3.59
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(furan-2-ylmethylamino)-2-oxoethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate with MolForge

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Related Compounds

[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7683725
[2-(furan-2-ylmethylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253197
methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 2739690
(3-methylphenyl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7428964
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8824755
(4,6-diamino-1,3,5-triazin-2-yl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 8603337
N-(2-acetamidoethyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 9465617
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7683699
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135009
N-(furan-2-ylmethyl)-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide
CID 20963407
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7618941
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 8576767

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate (CID 7683720) is [2-(furan-2-ylmethylamino)-2-oxoethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate.
What is the SMILES notation for [2-(furan-2-ylmethylamino)-2-oxoethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The canonical SMILES for [2-(furan-2-ylmethylamino)-2-oxoethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate is COc1ccc2c(c1)CCc1cc(C(=O)OCC(=O)NCc3ccco3)sc1-2.
What is the InChIKey of [2-(furan-2-ylmethylamino)-2-oxoethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The InChIKey is CGEVIHRVMSYZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S/c1-25-15-6-7-17-13(9-15)4-5-14-10-18(28-20(14)17)21(24)27-12-19(23)22-11-16-3-2-8-26-16/h2-3,6-10H,4-5,11-12H2,1H3,(H,22,23).
What are the key properties of [2-(furan-2-ylmethylamino)-2-oxoethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
[2-(furan-2-ylmethylamino)-2-oxoethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate has a molecular weight of 397.45 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylamino)-2-oxoethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate is sourced from PubChem (CID 7683720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).