N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)furan-2-carboxamide

C14H11N3O2S — CID 646008

IUPACN-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)furan-2-carboxamide
SMILESO=C(Nc1ncnc2sc3c(c12)CCC3)c1ccco1
InChIInChI=1S/C14H11N3O2S/c18-13(9-4-2-6-19-9)17-12-11-8-3-1-5-10(8)20-14(11)16-7-15-12/h2,4,6-7H,1,3,5H2,(H,15,16,17,18)
InChIKeyOVGASGNVMUPNRX-UHFFFAOYSA-N
MW285.33 g/mol
LogP3.03
Rot. Bonds2

About N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)furan-2-carboxamide

N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)furan-2-carboxamide (PubChem CID 646008) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)furan-2-carboxamide.

Molecular Properties

Compound NameN-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)furan-2-carboxamide
PubChem CID646008
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC NameN-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)furan-2-carboxamide
SMILESO=C(Nc1ncnc2sc3c(c12)CCC3)c1ccco1
InChIInChI=1S/C14H11N3O2S/c18-13(9-4-2-6-19-9)17-12-11-8-3-1-5-10(8)20-14(11)16-7-15-12/h2,4,6-7H,1,3,5H2,(H,15,16,17,18)
InChIKeyOVGASGNVMUPNRX-UHFFFAOYSA-N
XLogP3.03
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)furan-2-carboxamide?
The IUPAC name of N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)furan-2-carboxamide (CID 646008) is N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)furan-2-carboxamide.
What is the SMILES notation for N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)furan-2-carboxamide?
The canonical SMILES for N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)furan-2-carboxamide is O=C(Nc1ncnc2sc3c(c12)CCC3)c1ccco1.
What is the InChIKey of N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)furan-2-carboxamide?
The InChIKey is OVGASGNVMUPNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S/c18-13(9-4-2-6-19-9)17-12-11-8-3-1-5-10(8)20-14(11)16-7-15-12/h2,4,6-7H,1,3,5H2,(H,15,16,17,18).
What are the key properties of N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)furan-2-carboxamide?
N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)furan-2-carboxamide has a molecular weight of 285.33 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)furan-2-carboxamide is sourced from PubChem (CID 646008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).