ethyl 13-bromo-14-methoxy-6,9-dioxo-6λ4-thia-2-azatetracyclo[8.4.0.02,7.03,5]tetradeca-1(10),7,11,13-tetraene-8-carboxylate

C16H14BrNO5S — CID 66735882

IUPACethyl 13-bromo-14-methoxy-6,9-dioxo-6λ4-thia-2-azatetracyclo[8.4.0.02,7.03,5]tetradeca-1(10),7,11,13-tetraene-8-carboxylate
SMILESCCOC(=O)c1c2n(c3c(OC)c(Br)ccc3c1=O)C1CC1S2=O
InChIInChI=1S/C16H14BrNO5S/c1-3-23-16(20)11-13(19)7-4-5-8(17)14(22-2)12(7)18-9-6-10(9)24(21)15(11)18/h4-5,9-10H,3,6H2,1-2H3
InChIKeyKOFUZFDNDVQBFW-UHFFFAOYSA-N
MW412.26 g/mol
LogP2.38
Rot. Bonds3

About ethyl 13-bromo-14-methoxy-6,9-dioxo-6λ4-thia-2-azatetracyclo[8.4.0.02,7.03,5]tetradeca-1(10),7,11,13-tetraene-8-carboxylate

ethyl 13-bromo-14-methoxy-6,9-dioxo-6λ4-thia-2-azatetracyclo[8.4.0.02,7.03,5]tetradeca-1(10),7,11,13-tetraene-8-carboxylate (PubChem CID 66735882) has the molecular formula C16H14BrNO5S and a molecular weight of 412.26 g/mol. Its IUPAC name is ethyl 13-bromo-14-methoxy-6,9-dioxo-6λ4-thia-2-azatetracyclo[8.4.0.02,7.03,5]tetradeca-1(10),7,11,13-tetraene-8-carboxylate.

Molecular Properties

Compound Nameethyl 13-bromo-14-methoxy-6,9-dioxo-6λ4-thia-2-azatetracyclo[8.4.0.02,7.03,5]tetradeca-1(10),7,11,13-tetraene-8-carboxylate
PubChem CID66735882
Molecular FormulaC16H14BrNO5S
Molecular Weight412.26 g/mol
Exact Mass410.98
IUPAC Nameethyl 13-bromo-14-methoxy-6,9-dioxo-6λ4-thia-2-azatetracyclo[8.4.0.02,7.03,5]tetradeca-1(10),7,11,13-tetraene-8-carboxylate
SMILESCCOC(=O)c1c2n(c3c(OC)c(Br)ccc3c1=O)C1CC1S2=O
InChIInChI=1S/C16H14BrNO5S/c1-3-23-16(20)11-13(19)7-4-5-8(17)14(22-2)12(7)18-9-6-10(9)24(21)15(11)18/h4-5,9-10H,3,6H2,1-2H3
InChIKeyKOFUZFDNDVQBFW-UHFFFAOYSA-N
XLogP2.38
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.26
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 13-bromo-14-methoxy-6,9-dioxo-6λ4-thia-2-azatetracyclo[8.4.0.02,7.03,5]tetradeca-1(10),7,11,13-tetraene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 13-bromo-14-methoxy-6,9-dioxo-6λ4-thia-2-azatetracyclo[8.4.0.02,7.03,5]tetradeca-1(10),7,11,13-tetraene-8-carboxylate?
The IUPAC name of ethyl 13-bromo-14-methoxy-6,9-dioxo-6λ4-thia-2-azatetracyclo[8.4.0.02,7.03,5]tetradeca-1(10),7,11,13-tetraene-8-carboxylate (CID 66735882) is ethyl 13-bromo-14-methoxy-6,9-dioxo-6λ4-thia-2-azatetracyclo[8.4.0.02,7.03,5]tetradeca-1(10),7,11,13-tetraene-8-carboxylate.
What is the SMILES notation for ethyl 13-bromo-14-methoxy-6,9-dioxo-6λ4-thia-2-azatetracyclo[8.4.0.02,7.03,5]tetradeca-1(10),7,11,13-tetraene-8-carboxylate?
The canonical SMILES for ethyl 13-bromo-14-methoxy-6,9-dioxo-6λ4-thia-2-azatetracyclo[8.4.0.02,7.03,5]tetradeca-1(10),7,11,13-tetraene-8-carboxylate is CCOC(=O)c1c2n(c3c(OC)c(Br)ccc3c1=O)C1CC1S2=O.
What is the InChIKey of ethyl 13-bromo-14-methoxy-6,9-dioxo-6λ4-thia-2-azatetracyclo[8.4.0.02,7.03,5]tetradeca-1(10),7,11,13-tetraene-8-carboxylate?
The InChIKey is KOFUZFDNDVQBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO5S/c1-3-23-16(20)11-13(19)7-4-5-8(17)14(22-2)12(7)18-9-6-10(9)24(21)15(11)18/h4-5,9-10H,3,6H2,1-2H3.
What are the key properties of ethyl 13-bromo-14-methoxy-6,9-dioxo-6λ4-thia-2-azatetracyclo[8.4.0.02,7.03,5]tetradeca-1(10),7,11,13-tetraene-8-carboxylate?
ethyl 13-bromo-14-methoxy-6,9-dioxo-6λ4-thia-2-azatetracyclo[8.4.0.02,7.03,5]tetradeca-1(10),7,11,13-tetraene-8-carboxylate has a molecular weight of 412.26 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 13-bromo-14-methoxy-6,9-dioxo-6λ4-thia-2-azatetracyclo[8.4.0.02,7.03,5]tetradeca-1(10),7,11,13-tetraene-8-carboxylate is sourced from PubChem (CID 66735882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).