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

C14H13N3OS2 — CID 2349667

IUPAC13-cyclopropyl-8,12-dithia-10,14,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one
SMILESO=c1c2c3c(sc2nc2sc(C4CC4)nn12)CCCC3
InChIInChI=1S/C14H13N3OS2/c18-13-10-8-3-1-2-4-9(8)19-12(10)15-14-17(13)16-11(20-14)7-5-6-7/h7H,1-6H2
InChIKeyMHKKBIFMABOWEG-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.12
Rot. Bonds1

About 13-cyclopropyl-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-cyclopropyl-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 2349667) has the molecular formula C14H13N3OS2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 13-cyclopropyl-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-cyclopropyl-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 CID2349667
Molecular FormulaC14H13N3OS2
Molecular Weight303.41 g/mol
Exact Mass303.05
IUPAC Name13-cyclopropyl-8,12-dithia-10,14,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one
SMILESO=c1c2c3c(sc2nc2sc(C4CC4)nn12)CCCC3
InChIInChI=1S/C14H13N3OS2/c18-13-10-8-3-1-2-4-9(8)19-12(10)15-14-17(13)16-11(20-14)7-5-6-7/h7H,1-6H2
InChIKeyMHKKBIFMABOWEG-UHFFFAOYSA-N
XLogP3.12
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

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CID 209395
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CID 733165
3-methyl-2-(methylsulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 735496
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
2-(Methylsulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ol
CID 742749
10H-(1)Benzothieno(2,3-d)(1,3,4)thiadiazolo(3,2-a)pyrimidin-10-one, 6,7,8,9-tetrahydro-2-methyl-
CID 10423642
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
7-Methyl-2-(methylsulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ol
CID 659162
6-methyl-2-(propylthio)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 2983236
2-Sulfanyl-3,5,6,7,8-pentahydrobenzo[b]thiopheno[2,3-d]pyrimidin-4-one, potass ium salt
CID 5102545

Frequently Asked Questions

What is the IUPAC name of 13-cyclopropyl-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-cyclopropyl-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 2349667) is 13-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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 O=c1c2c3c(sc2nc2sc(C4CC4)nn12)CCCC3.
What is the InChIKey of 13-cyclopropyl-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 MHKKBIFMABOWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS2/c18-13-10-8-3-1-2-4-9(8)19-12(10)15-14-17(13)16-11(20-14)7-5-6-7/h7H,1-6H2.
What are the key properties of 13-cyclopropyl-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-cyclopropyl-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 303.41 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclopropyl-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 2349667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).