13-methyl-8,12-dithia-10,14,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one

C12H11N3OS2 — CID 10423642

IUPAC13-methyl-8,12-dithia-10,14,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one
SMILESCc1nn2c(=O)c3c4c(sc3nc2s1)CCCC4
InChIInChI=1S/C12H11N3OS2/c1-6-14-15-11(16)9-7-4-2-3-5-8(7)18-10(9)13-12(15)17-6/h2-5H2,1H3
InChIKeyHSNPGLNMBJOWJL-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.55
Rot. Bonds

About 13-methyl-8,12-dithia-10,14,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one

13-methyl-8,12-dithia-10,14,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one (PubChem CID 10423642) has the molecular formula C12H11N3OS2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 13-methyl-8,12-dithia-10,14,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one.

Molecular Properties

Compound Name13-methyl-8,12-dithia-10,14,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one
PubChem CID10423642
Molecular FormulaC12H11N3OS2
Molecular Weight277.37 g/mol
Exact Mass277.03
IUPAC Name13-methyl-8,12-dithia-10,14,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one
SMILESCc1nn2c(=O)c3c4c(sc3nc2s1)CCCC4
InChIInChI=1S/C12H11N3OS2/c1-6-14-15-11(16)9-7-4-2-3-5-8(7)18-10(9)13-12(15)17-6/h2-5H2,1H3
InChIKeyHSNPGLNMBJOWJL-UHFFFAOYSA-N
XLogP2.55
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5,6,7,8-Tetrahydro(1)benzothieno(2,3-D)pyrimidin-4(3H)-one
CID 98614
5-Methyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one
CID 209395
4H-Cyclopenta(4,5)thieno(2,3-d)pyrimidin-4-one, 3,5,6,7-tetrahydro-3-amino-2-methyl-
CID 211240
2,3,6,7,8,9-hexahydro[1]benzothieno[2,3-d]pyrrolo[1,2-a]pyrimidin-10(1H)-one
CID 733165
3-methyl-2-(methylsulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 735496
3-Amino-3,5,6,7,8,9-hexahydro-2-methyl-4H-cyclohepta(4,5)thieno(2,3-d)pyrimidin-4-one
CID 2168926
3-Amino-5,6,7,8-tetrahydro-2-methyl(1)benzothieno(2,3-d)pyrimidin-4(3H)-one
CID 206185
2-ethylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 767975
3-Methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 937062
2-(Methylsulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ol
CID 742749
Benzothieno(2,3-d)pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro-3-amino-2,7-dimethyl-
CID 3078207
2-Methyl-7,8,9,10-tetrahydro-3H,11H-[1]benzothieno[2',3':4,5]pyrimido[2,1-b][1,3,4]thiadiazin-11-one
CID 387514

Frequently Asked Questions

What is the IUPAC name of 13-methyl-8,12-dithia-10,14,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one?
The IUPAC name of 13-methyl-8,12-dithia-10,14,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one (CID 10423642) is 13-methyl-8,12-dithia-10,14,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one.
What is the SMILES notation for 13-methyl-8,12-dithia-10,14,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one?
The canonical SMILES for 13-methyl-8,12-dithia-10,14,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one is Cc1nn2c(=O)c3c4c(sc3nc2s1)CCCC4.
What is the InChIKey of 13-methyl-8,12-dithia-10,14,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one?
The InChIKey is HSNPGLNMBJOWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS2/c1-6-14-15-11(16)9-7-4-2-3-5-8(7)18-10(9)13-12(15)17-6/h2-5H2,1H3.
What are the key properties of 13-methyl-8,12-dithia-10,14,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one?
13-methyl-8,12-dithia-10,14,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one has a molecular weight of 277.37 g/mol, XLogP of 2.55, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-8,12-dithia-10,14,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one is sourced from PubChem (CID 10423642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).