methyl 4-bromo-3-oxa-13-thia-8-azatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene-8-carboxylate

C14H8BrNO3S — CID 138984778

IUPACmethyl 4-bromo-3-oxa-13-thia-8-azatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene-8-carboxylate
SMILESCOC(=O)n1ccc2c3sccc3c3oc(Br)cc3c21
InChIInChI=1S/C14H8BrNO3S/c1-18-14(17)16-4-2-7-11(16)9-6-10(15)19-12(9)8-3-5-20-13(7)8/h2-6H,1H3
InChIKeyYNXZQYOHTSLUQC-UHFFFAOYSA-N
MW350.19 g/mol
LogP4.98
Rot. Bonds

About methyl 4-bromo-3-oxa-13-thia-8-azatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene-8-carboxylate

methyl 4-bromo-3-oxa-13-thia-8-azatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene-8-carboxylate (PubChem CID 138984778) has the molecular formula C14H8BrNO3S and a molecular weight of 350.19 g/mol. Its IUPAC name is methyl 4-bromo-3-oxa-13-thia-8-azatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene-8-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-3-oxa-13-thia-8-azatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene-8-carboxylate
PubChem CID138984778
Molecular FormulaC14H8BrNO3S
Molecular Weight350.19 g/mol
Exact Mass348.94
IUPAC Namemethyl 4-bromo-3-oxa-13-thia-8-azatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene-8-carboxylate
SMILESCOC(=O)n1ccc2c3sccc3c3oc(Br)cc3c21
InChIInChI=1S/C14H8BrNO3S/c1-18-14(17)16-4-2-7-11(16)9-6-10(15)19-12(9)8-3-5-20-13(7)8/h2-6H,1H3
InChIKeyYNXZQYOHTSLUQC-UHFFFAOYSA-N
XLogP4.98
TPSA44.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.19
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-bromo-3-oxa-13-thia-8-azatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene-8-carboxylate with MolForge

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Related Compounds

Methyl 3-oxa-13-thia-8-azatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene-8-carboxylate
CID 138984777
Methyl 4-methoxy-3-oxa-13-thia-8-azatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),7(11),9,14-pentaene-8-carboxylate
CID 138984925
3-Oxa-13-thia-8-azatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene
CID 138984926
18-Pyridin-3-yl-9-oxa-27-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene
CID 117726096
18-Pyridin-4-yl-9-oxa-27-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene
CID 117726107
27-Pyridin-4-yl-9-oxa-18-thia-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene
CID 117726224
27-Pyridin-3-yl-9-oxa-18-thia-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene
CID 117726325
(5-Bromothiophen-2-yl)-(4-methoxy-1-methylindol-3-yl)methanone
CID 107360114
(3-Bromothiophen-2-yl)-(4-methoxy-1-methylindol-3-yl)methanone
CID 107360237
(4,5-Dibromothiophen-2-yl)-(4-methoxy-1-methylindol-3-yl)methanone
CID 107360296
(5-Bromo-4-methylthiophen-2-yl)-(4-methoxy-1-methylindol-3-yl)methanone
CID 107360353
(2,5-Dibromothiophen-3-yl)-(4-methoxy-1-methylindol-3-yl)methanone
CID 107960236

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-oxa-13-thia-8-azatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene-8-carboxylate?
The IUPAC name of methyl 4-bromo-3-oxa-13-thia-8-azatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene-8-carboxylate (CID 138984778) is methyl 4-bromo-3-oxa-13-thia-8-azatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene-8-carboxylate.
What is the SMILES notation for methyl 4-bromo-3-oxa-13-thia-8-azatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene-8-carboxylate?
The canonical SMILES for methyl 4-bromo-3-oxa-13-thia-8-azatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene-8-carboxylate is COC(=O)n1ccc2c3sccc3c3oc(Br)cc3c21.
What is the InChIKey of methyl 4-bromo-3-oxa-13-thia-8-azatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene-8-carboxylate?
The InChIKey is YNXZQYOHTSLUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrNO3S/c1-18-14(17)16-4-2-7-11(16)9-6-10(15)19-12(9)8-3-5-20-13(7)8/h2-6H,1H3.
What are the key properties of methyl 4-bromo-3-oxa-13-thia-8-azatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene-8-carboxylate?
methyl 4-bromo-3-oxa-13-thia-8-azatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene-8-carboxylate has a molecular weight of 350.19 g/mol, XLogP of 4.98, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-oxa-13-thia-8-azatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene-8-carboxylate is sourced from PubChem (CID 138984778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).