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

C14H9NO3S — CID 138984777

IUPACmethyl 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)n1ccc2c3sccc3c3occc3c21
InChIInChI=1S/C14H9NO3S/c1-17-14(16)15-5-2-9-11(15)8-3-6-18-12(8)10-4-7-19-13(9)10/h2-7H,1H3
InChIKeyDAARKVKJXMDVEQ-UHFFFAOYSA-N
MW271.30 g/mol
LogP4.22
Rot. Bonds

About 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

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 (PubChem CID 138984777) has the molecular formula C14H9NO3S and a molecular weight of 271.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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 CID138984777
Molecular FormulaC14H9NO3S
Molecular Weight271.30 g/mol
Exact Mass271.03
IUPAC Namemethyl 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)n1ccc2c3sccc3c3occc3c21
InChIInChI=1S/C14H9NO3S/c1-17-14(16)15-5-2-9-11(15)8-3-6-18-12(8)10-4-7-19-13(9)10/h2-7H,1H3
InChIKeyDAARKVKJXMDVEQ-UHFFFAOYSA-N
XLogP4.22
TPSA44.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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-Phenyl-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 117726028
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
18-(4-Phenylphenyl)-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 117726134
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-Phenyl-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 117726274
27-(4-Phenylphenyl)-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 117726310
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
24-(3-Pyridin-4-ylphenyl)-15-oxa-6-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 117851555

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)n1ccc2c3sccc3c3occc3c21.
What is the InChIKey of 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?
The InChIKey is DAARKVKJXMDVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO3S/c1-17-14(16)15-5-2-9-11(15)8-3-6-18-12(8)10-4-7-19-13(9)10/h2-7H,1H3.
What are the key properties of 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?
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 has a molecular weight of 271.30 g/mol, XLogP of 4.22, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138984777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).