N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)furan-2-carboxamide

C16H15N3O2S — CID 651628

IUPACN-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)furan-2-carboxamide
SMILESO=C(Nc1ncnc2sc3c(c12)CCCCC3)c1ccco1
InChIInChI=1S/C16H15N3O2S/c20-15(11-6-4-8-21-11)19-14-13-10-5-2-1-3-7-12(10)22-16(13)18-9-17-14/h4,6,8-9H,1-3,5,7H2,(H,17,18,19,20)
InChIKeyYJPPZSPGXZPSLO-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.81
Rot. Bonds2

About N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)furan-2-carboxamide

N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)furan-2-carboxamide (PubChem CID 651628) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)furan-2-carboxamide.

Molecular Properties

Compound NameN-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)furan-2-carboxamide
PubChem CID651628
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC NameN-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)furan-2-carboxamide
SMILESO=C(Nc1ncnc2sc3c(c12)CCCCC3)c1ccco1
InChIInChI=1S/C16H15N3O2S/c20-15(11-6-4-8-21-11)19-14-13-10-5-2-1-3-7-12(10)22-16(13)18-9-17-14/h4,6,8-9H,1-3,5,7H2,(H,17,18,19,20)
InChIKeyYJPPZSPGXZPSLO-UHFFFAOYSA-N
XLogP3.81
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)furan-2-carboxamide?
The IUPAC name of N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)furan-2-carboxamide (CID 651628) is N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)furan-2-carboxamide.
What is the SMILES notation for N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)furan-2-carboxamide?
The canonical SMILES for N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)furan-2-carboxamide is O=C(Nc1ncnc2sc3c(c12)CCCCC3)c1ccco1.
What is the InChIKey of N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)furan-2-carboxamide?
The InChIKey is YJPPZSPGXZPSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c20-15(11-6-4-8-21-11)19-14-13-10-5-2-1-3-7-12(10)22-16(13)18-9-17-14/h4,6,8-9H,1-3,5,7H2,(H,17,18,19,20).
What are the key properties of N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)furan-2-carboxamide?
N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)furan-2-carboxamide has a molecular weight of 313.38 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)furan-2-carboxamide is sourced from PubChem (CID 651628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).