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

C15H13NO4S — CID 138984925

IUPACmethyl 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
SMILESCOC(=O)n1ccc2c3sccc3c3c(c21)CC(OC)O3
InChIInChI=1S/C15H13NO4S/c1-18-11-7-10-12-8(3-5-16(12)15(17)19-2)14-9(4-6-21-14)13(10)20-11/h3-6,11H,7H2,1-2H3
InChIKeyNAQIWTRUTODNTL-UHFFFAOYSA-N
MW303.34 g/mol
LogP3.38
Rot. Bonds1

About 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

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 (PubChem CID 138984925) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID138984925
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Namemethyl 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
SMILESCOC(=O)n1ccc2c3sccc3c3c(c21)CC(OC)O3
InChIInChI=1S/C15H13NO4S/c1-18-11-7-10-12-8(3-5-16(12)15(17)19-2)14-9(4-6-21-14)13(10)20-11/h3-6,11H,7H2,1-2H3
InChIKeyNAQIWTRUTODNTL-UHFFFAOYSA-N
XLogP3.38
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 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-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
Ethyl 5-ethoxycarbonyloxythieno[3,2-a]carbazole-10-carboxylate
CID 10971007

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)n1ccc2c3sccc3c3c(c21)CC(OC)O3.
What is the InChIKey of 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?
The InChIKey is NAQIWTRUTODNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c1-18-11-7-10-12-8(3-5-16(12)15(17)19-2)14-9(4-6-21-14)13(10)20-11/h3-6,11H,7H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 303.34 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138984925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).