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

C18H24N2O3S — CID 919606

IUPACethyl 3-amino-12,12-dimethyl-8-propyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate
SMILESCCCc1nc2sc(C(=O)OCC)c(N)c2c2c1COC(C)(C)C2
InChIInChI=1S/C18H24N2O3S/c1-5-7-12-11-9-23-18(3,4)8-10(11)13-14(19)15(17(21)22-6-2)24-16(13)20-12/h5-9,19H2,1-4H3
InChIKeyKDDFXMFYJJDRGC-UHFFFAOYSA-N
MW348.47 g/mol
LogP3.86
Rot. Bonds4

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

ethyl 3-amino-12,12-dimethyl-8-propyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate (PubChem CID 919606) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is ethyl 3-amino-12,12-dimethyl-8-propyl-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-12,12-dimethyl-8-propyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate
PubChem CID919606
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Nameethyl 3-amino-12,12-dimethyl-8-propyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate
SMILESCCCc1nc2sc(C(=O)OCC)c(N)c2c2c1COC(C)(C)C2
InChIInChI=1S/C18H24N2O3S/c1-5-7-12-11-9-23-18(3,4)8-10(11)13-14(19)15(17(21)22-6-2)24-16(13)20-12/h5-9,19H2,1-4H3
InChIKeyKDDFXMFYJJDRGC-UHFFFAOYSA-N
XLogP3.86
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-amino-12,12-dimethyl-8-propyl-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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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-12,12-dimethyl-8-propyl-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-12,12-dimethyl-8-propyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate (CID 919606) is ethyl 3-amino-12,12-dimethyl-8-propyl-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-12,12-dimethyl-8-propyl-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-12,12-dimethyl-8-propyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate is CCCc1nc2sc(C(=O)OCC)c(N)c2c2c1COC(C)(C)C2.
What is the InChIKey of ethyl 3-amino-12,12-dimethyl-8-propyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate?
The InChIKey is KDDFXMFYJJDRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-5-7-12-11-9-23-18(3,4)8-10(11)13-14(19)15(17(21)22-6-2)24-16(13)20-12/h5-9,19H2,1-4H3.
What are the key properties of ethyl 3-amino-12,12-dimethyl-8-propyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate?
ethyl 3-amino-12,12-dimethyl-8-propyl-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 348.47 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-12,12-dimethyl-8-propyl-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 919606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).