[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C22H24N2O9S — CID 27561407

IUPAC[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2cc(OC)c3c(c2)OCCO3)sc(C(=O)NC)c1C
InChIInChI=1S/C22H24N2O9S/c1-5-30-22(28)16-11(2)18(19(26)23-3)34-20(16)24-15(25)10-33-21(27)12-8-13(29-4)17-14(9-12)31-6-7-32-17/h8-9H,5-7,10H2,1-4H3,(H,23,26)(H,24,25)
InChIKeyICUNVADXVOTWMM-UHFFFAOYSA-N
MW492.51 g/mol
LogP2.17
Rot. Bonds8

About [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate

[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 27561407) has the molecular formula C22H24N2O9S and a molecular weight of 492.51 g/mol. Its IUPAC name is [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID27561407
Molecular FormulaC22H24N2O9S
Molecular Weight492.51 g/mol
Exact Mass492.12
IUPAC Name[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2cc(OC)c3c(c2)OCCO3)sc(C(=O)NC)c1C
InChIInChI=1S/C22H24N2O9S/c1-5-30-22(28)16-11(2)18(19(26)23-3)34-20(16)24-15(25)10-33-21(27)12-8-13(29-4)17-14(9-12)31-6-7-32-17/h8-9H,5-7,10H2,1-4H3,(H,23,26)(H,24,25)
InChIKeyICUNVADXVOTWMM-UHFFFAOYSA-N
XLogP2.17
TPSA138.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 27561407) is [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2cc(OC)c3c(c2)OCCO3)sc(C(=O)NC)c1C.
What is the InChIKey of [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is ICUNVADXVOTWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O9S/c1-5-30-22(28)16-11(2)18(19(26)23-3)34-20(16)24-15(25)10-33-21(27)12-8-13(29-4)17-14(9-12)31-6-7-32-17/h8-9H,5-7,10H2,1-4H3,(H,23,26)(H,24,25).
What are the key properties of [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 492.51 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 27561407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).