13-chloro-5-(4-propylthiadiazole-5-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

C17H16ClN5O2S — CID 91632488

IUPAC13-chloro-5-(4-propylthiadiazole-5-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESCCCc1nnsc1C(=O)N1CCc2nc3ccc(Cl)cn3c(=O)c2C1
InChIInChI=1S/C17H16ClN5O2S/c1-2-3-13-15(26-21-20-13)17(25)22-7-6-12-11(9-22)16(24)23-8-10(18)4-5-14(23)19-12/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyDVUUPAZDRRSOMD-UHFFFAOYSA-N
MW389.87 g/mol
LogP2.35
Rot. Bonds3

About 13-chloro-5-(4-propylthiadiazole-5-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

13-chloro-5-(4-propylthiadiazole-5-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 91632488) has the molecular formula C17H16ClN5O2S and a molecular weight of 389.87 g/mol. Its IUPAC name is 13-chloro-5-(4-propylthiadiazole-5-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.

Molecular Properties

Compound Name13-chloro-5-(4-propylthiadiazole-5-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID91632488
Molecular FormulaC17H16ClN5O2S
Molecular Weight389.87 g/mol
Exact Mass389.07
IUPAC Name13-chloro-5-(4-propylthiadiazole-5-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESCCCc1nnsc1C(=O)N1CCc2nc3ccc(Cl)cn3c(=O)c2C1
InChIInChI=1S/C17H16ClN5O2S/c1-2-3-13-15(26-21-20-13)17(25)22-7-6-12-11(9-22)16(24)23-8-10(18)4-5-14(23)19-12/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyDVUUPAZDRRSOMD-UHFFFAOYSA-N
XLogP2.35
TPSA80.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.87
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 13-chloro-5-(4-propylthiadiazole-5-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The IUPAC name of 13-chloro-5-(4-propylthiadiazole-5-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 91632488) is 13-chloro-5-(4-propylthiadiazole-5-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.
What is the SMILES notation for 13-chloro-5-(4-propylthiadiazole-5-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The canonical SMILES for 13-chloro-5-(4-propylthiadiazole-5-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is CCCc1nnsc1C(=O)N1CCc2nc3ccc(Cl)cn3c(=O)c2C1.
What is the InChIKey of 13-chloro-5-(4-propylthiadiazole-5-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is DVUUPAZDRRSOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O2S/c1-2-3-13-15(26-21-20-13)17(25)22-7-6-12-11(9-22)16(24)23-8-10(18)4-5-14(23)19-12/h4-5,8H,2-3,6-7,9H2,1H3.
What are the key properties of 13-chloro-5-(4-propylthiadiazole-5-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
13-chloro-5-(4-propylthiadiazole-5-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one has a molecular weight of 389.87 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-5-(4-propylthiadiazole-5-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is sourced from PubChem (CID 91632488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).