13-methyl-14-oxa-17-thia-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one

C13H7N3O2S — CID 10265071

IUPAC13-methyl-14-oxa-17-thia-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one
SMILESCc1nc2c(sc3nc4ccccc4nc32)c(=O)o1
InChIInChI=1S/C13H7N3O2S/c1-6-14-9-10-12(19-11(9)13(17)18-6)16-8-5-3-2-4-7(8)15-10/h2-5H,1H3
InChIKeyLSBKNLODVILBCX-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.65
Rot. Bonds

About 13-methyl-14-oxa-17-thia-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one

13-methyl-14-oxa-17-thia-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one (PubChem CID 10265071) has the molecular formula C13H7N3O2S and a molecular weight of 269.29 g/mol. Its IUPAC name is 13-methyl-14-oxa-17-thia-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one.

Molecular Properties

Compound Name13-methyl-14-oxa-17-thia-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one
PubChem CID10265071
Molecular FormulaC13H7N3O2S
Molecular Weight269.29 g/mol
Exact Mass269.03
IUPAC Name13-methyl-14-oxa-17-thia-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one
SMILESCc1nc2c(sc3nc4ccccc4nc32)c(=O)o1
InChIInChI=1S/C13H7N3O2S/c1-6-14-9-10-12(19-11(9)13(17)18-6)16-8-5-3-2-4-7(8)15-10/h2-5H,1H3
InChIKeyLSBKNLODVILBCX-UHFFFAOYSA-N
XLogP2.65
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 13-methyl-14-oxa-17-thia-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one with MolForge

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Related Compounds

Ethyl 7-[(triphenyl-lambda5-phosphanylidene)amino]thieno[2,3-b]pyrazine-6-carboxylate
CID 12000047
7-Amino-3-phenyl-thieno[2,3-b]pyrazine-6-carboxylic acid methyl ester
CID 10589189
Ethyl 7-amino-3-phenylthieno[2,3-b]pyrazine-6-carboxylate
CID 18796978
7-Amino-2-ethyl-3-phenylthieno[2,3-b]pyrazine-6-carboxylic acid
CID 57261023
Methyl 7-isocyano-2-phenylthieno[2,3-b]pyrazine-6-carboxylate
CID 141537178
Ethyl 2,3-dimethylthieno[2,3-b]pyrazine-6-carboxylate
CID 145665939
Methyl 7-isocyanato-3-phenylthieno[2,3-b]pyrazine-6-carboxylate
CID 10591107
9,13-Dimethyl-14-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one
CID 10612883
Thieno[2,3-b]pyrazine-6-carboxylic acid, 7-amino-2-phenyl-, methylester
CID 10684536
7-Amino-2,3-dimethylthieno[2,3-b]pyrazine-6-carboxylic acid ethyl ester
CID 10753245
Methyl 7-isocyanato-2-phenylthieno[2,3-b]pyrazine-6-carboxylate
CID 10757390
Ethyl 7-amino-2-phenylthieno[2,3-b]pyrazine-6-carboxylate
CID 11460756

Frequently Asked Questions

What is the IUPAC name of 13-methyl-14-oxa-17-thia-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one?
The IUPAC name of 13-methyl-14-oxa-17-thia-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one (CID 10265071) is 13-methyl-14-oxa-17-thia-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one.
What is the SMILES notation for 13-methyl-14-oxa-17-thia-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one?
The canonical SMILES for 13-methyl-14-oxa-17-thia-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one is Cc1nc2c(sc3nc4ccccc4nc32)c(=O)o1.
What is the InChIKey of 13-methyl-14-oxa-17-thia-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one?
The InChIKey is LSBKNLODVILBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N3O2S/c1-6-14-9-10-12(19-11(9)13(17)18-6)16-8-5-3-2-4-7(8)15-10/h2-5H,1H3.
What are the key properties of 13-methyl-14-oxa-17-thia-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one?
13-methyl-14-oxa-17-thia-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one has a molecular weight of 269.29 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-14-oxa-17-thia-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one is sourced from PubChem (CID 10265071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).