ethyl 3-amino-8-(furan-2-yl)-12,12-dimethyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate

C19H20N2O4S — CID 663620

IUPACethyl 3-amino-8-(furan-2-yl)-12,12-dimethyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate
SMILESCCOC(=O)c1sc2nc(-c3ccco3)c3c(c2c1N)CC(C)(C)OC3
InChIInChI=1S/C19H20N2O4S/c1-4-23-18(22)16-14(20)13-10-8-19(2,3)25-9-11(10)15(21-17(13)26-16)12-6-5-7-24-12/h5-7H,4,8-9,20H2,1-3H3
InChIKeyNDBVBXXKDNSASE-UHFFFAOYSA-N
MW372.45 g/mol
LogP4.17
Rot. Bonds3

About ethyl 3-amino-8-(furan-2-yl)-12,12-dimethyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate

ethyl 3-amino-8-(furan-2-yl)-12,12-dimethyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate (PubChem CID 663620) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is ethyl 3-amino-8-(furan-2-yl)-12,12-dimethyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-8-(furan-2-yl)-12,12-dimethyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate
PubChem CID663620
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Nameethyl 3-amino-8-(furan-2-yl)-12,12-dimethyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate
SMILESCCOC(=O)c1sc2nc(-c3ccco3)c3c(c2c1N)CC(C)(C)OC3
InChIInChI=1S/C19H20N2O4S/c1-4-23-18(22)16-14(20)13-10-8-19(2,3)25-9-11(10)15(21-17(13)26-16)12-6-5-7-24-12/h5-7H,4,8-9,20H2,1-3H3
InChIKeyNDBVBXXKDNSASE-UHFFFAOYSA-N
XLogP4.17
TPSA87.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-amino-8-(furan-2-yl)-12,12-dimethyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-8-(furan-2-yl)-12,12-dimethyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate?
The IUPAC name of ethyl 3-amino-8-(furan-2-yl)-12,12-dimethyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate (CID 663620) is ethyl 3-amino-8-(furan-2-yl)-12,12-dimethyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-8-(furan-2-yl)-12,12-dimethyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate?
The canonical SMILES for ethyl 3-amino-8-(furan-2-yl)-12,12-dimethyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate is CCOC(=O)c1sc2nc(-c3ccco3)c3c(c2c1N)CC(C)(C)OC3.
What is the InChIKey of ethyl 3-amino-8-(furan-2-yl)-12,12-dimethyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate?
The InChIKey is NDBVBXXKDNSASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-4-23-18(22)16-14(20)13-10-8-19(2,3)25-9-11(10)15(21-17(13)26-16)12-6-5-7-24-12/h5-7H,4,8-9,20H2,1-3H3.
What are the key properties of ethyl 3-amino-8-(furan-2-yl)-12,12-dimethyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate?
ethyl 3-amino-8-(furan-2-yl)-12,12-dimethyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate has a molecular weight of 372.45 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-8-(furan-2-yl)-12,12-dimethyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate is sourced from PubChem (CID 663620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).