4-(2,5-dimethylpyrrol-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

C17H19N3OS — CID 711152

IUPAC4-(2,5-dimethylpyrrol-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESCc1ccc(C)n1-n1cnc2sc3c(c2c1=O)CCCCC3
InChIInChI=1S/C17H19N3OS/c1-11-8-9-12(2)20(11)19-10-18-16-15(17(19)21)13-6-4-3-5-7-14(13)22-16/h8-10H,3-7H2,1-2H3
InChIKeyXTCVGXJEWAQVTC-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.46
Rot. Bonds1

About 4-(2,5-dimethylpyrrol-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

4-(2,5-dimethylpyrrol-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (PubChem CID 711152) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrrol-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name4-(2,5-dimethylpyrrol-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
PubChem CID711152
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name4-(2,5-dimethylpyrrol-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESCc1ccc(C)n1-n1cnc2sc3c(c2c1=O)CCCCC3
InChIInChI=1S/C17H19N3OS/c1-11-8-9-12(2)20(11)19-10-18-16-15(17(19)21)13-6-4-3-5-7-14(13)22-16/h8-10H,3-7H2,1-2H3
InChIKeyXTCVGXJEWAQVTC-UHFFFAOYSA-N
XLogP3.46
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (CID 711152) is 4-(2,5-dimethylpyrrol-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 4-(2,5-dimethylpyrrol-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 4-(2,5-dimethylpyrrol-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is Cc1ccc(C)n1-n1cnc2sc3c(c2c1=O)CCCCC3.
What is the InChIKey of 4-(2,5-dimethylpyrrol-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The InChIKey is XTCVGXJEWAQVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-11-8-9-12(2)20(11)19-10-18-16-15(17(19)21)13-6-4-3-5-7-14(13)22-16/h8-10H,3-7H2,1-2H3.
What are the key properties of 4-(2,5-dimethylpyrrol-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
4-(2,5-dimethylpyrrol-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one has a molecular weight of 313.43 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylpyrrol-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 711152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).