4,5-dimethyl-12-pyrrolidin-1-yl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

C15H16N4OS — CID 5307465

IUPAC4,5-dimethyl-12-pyrrolidin-1-yl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCc1sc2nc3ccc(N4CCCC4)nn3c(=O)c2c1C
InChIInChI=1S/C15H16N4OS/c1-9-10(2)21-14-13(9)15(20)19-11(16-14)5-6-12(17-19)18-7-3-4-8-18/h5-6H,3-4,7-8H2,1-2H3
InChIKeyKOHAFBWLWQFBFU-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.52
Rot. Bonds1

About 4,5-dimethyl-12-pyrrolidin-1-yl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

4,5-dimethyl-12-pyrrolidin-1-yl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (PubChem CID 5307465) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is 4,5-dimethyl-12-pyrrolidin-1-yl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.

Molecular Properties

Compound Name4,5-dimethyl-12-pyrrolidin-1-yl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
PubChem CID5307465
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC Name4,5-dimethyl-12-pyrrolidin-1-yl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCc1sc2nc3ccc(N4CCCC4)nn3c(=O)c2c1C
InChIInChI=1S/C15H16N4OS/c1-9-10(2)21-14-13(9)15(20)19-11(16-14)5-6-12(17-19)18-7-3-4-8-18/h5-6H,3-4,7-8H2,1-2H3
InChIKeyKOHAFBWLWQFBFU-UHFFFAOYSA-N
XLogP2.52
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4,5-dimethyl-12-pyrrolidin-1-yl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one with MolForge

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Related Compounds

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3-(benzylideneamino)-2,5,6-trimethylthieno[2,3-d]pyrimidin-4(3H)-one
CID 6872229
2,5,6-Trimethyl-3-prop-2-yn-1-ylthieno[2,3-d]pyrimidin-4(3H)-one
CID 46201189
2,3-dimethyl-4-oxo-4H-pyrido[1,2-a]thieno-[2,3-d]pyrimidine-7-carboxamide
CID 12862368
2,3-dimethyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-7-carbonitrile
CID 12862375
2,3-dimethyl-7-(1H-tetrazol-5-yl)-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidin-4-one
CID 12862382
8H-(1,3,4)Thiadiazolo(3,2-a)thieno(2,3-d)pyrimidin-8-one, 2,6,7-trimethyl-
CID 15212942
8H-(1,3,4)Thiadiazolo(3,2-a)thieno(2,3-d)pyrimidin-8-one, 2-ethyl-6,7-dimethyl-
CID 24846648
11-Ethyl-4,5,12-trimethyl-6-thia-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one
CID 45028557
6-(Piperidin-1-yl)-17-thia-2,7,8-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one
CID 704882

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-12-pyrrolidin-1-yl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The IUPAC name of 4,5-dimethyl-12-pyrrolidin-1-yl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (CID 5307465) is 4,5-dimethyl-12-pyrrolidin-1-yl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.
What is the SMILES notation for 4,5-dimethyl-12-pyrrolidin-1-yl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The canonical SMILES for 4,5-dimethyl-12-pyrrolidin-1-yl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is Cc1sc2nc3ccc(N4CCCC4)nn3c(=O)c2c1C.
What is the InChIKey of 4,5-dimethyl-12-pyrrolidin-1-yl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The InChIKey is KOHAFBWLWQFBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-9-10(2)21-14-13(9)15(20)19-11(16-14)5-6-12(17-19)18-7-3-4-8-18/h5-6H,3-4,7-8H2,1-2H3.
What are the key properties of 4,5-dimethyl-12-pyrrolidin-1-yl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
4,5-dimethyl-12-pyrrolidin-1-yl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one has a molecular weight of 300.39 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-12-pyrrolidin-1-yl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is sourced from PubChem (CID 5307465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).