7-amino-4-(furan-2-yl)-10-propyl-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one

C13H12N6O2S — CID 151983863

IUPAC7-amino-4-(furan-2-yl)-10-propyl-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
SMILESCCCn1c(=O)sc2c1nc(N)n1nc(-c3ccco3)nc21
InChIInChI=1S/C13H12N6O2S/c1-2-5-18-10-8(22-13(18)20)11-15-9(7-4-3-6-21-7)17-19(11)12(14)16-10/h3-4,6H,2,5H2,1H3,(H2,14,16)
InChIKeyUDGIWKIQFGZIED-UHFFFAOYSA-N
MW316.35 g/mol
LogP1.75
Rot. Bonds3

About 7-amino-4-(furan-2-yl)-10-propyl-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one

7-amino-4-(furan-2-yl)-10-propyl-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one (PubChem CID 151983863) has the molecular formula C13H12N6O2S and a molecular weight of 316.35 g/mol. Its IUPAC name is 7-amino-4-(furan-2-yl)-10-propyl-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one.

Molecular Properties

Compound Name7-amino-4-(furan-2-yl)-10-propyl-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
PubChem CID151983863
Molecular FormulaC13H12N6O2S
Molecular Weight316.35 g/mol
Exact Mass316.07
IUPAC Name7-amino-4-(furan-2-yl)-10-propyl-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
SMILESCCCn1c(=O)sc2c1nc(N)n1nc(-c3ccco3)nc21
InChIInChI=1S/C13H12N6O2S/c1-2-5-18-10-8(22-13(18)20)11-15-9(7-4-3-6-21-7)17-19(11)12(14)16-10/h3-4,6H,2,5H2,1H3,(H2,14,16)
InChIKeyUDGIWKIQFGZIED-UHFFFAOYSA-N
XLogP1.75
TPSA104.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-amino-4-(furan-2-yl)-10-propyl-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one with MolForge

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Related Compounds

7-amino-10-[2-[4-[4-(azetidin-3-yloxy)phenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
CID 172854321
2-[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-2-methylpropanal
CID 167074277
7-amino-10-[2-[4-[2-fluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
CID 135346795
7-amino-10-[2-[4-[2,4-difluoro-5-[2-[(S)-methylsulfinyl]ethoxy]phenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
CID 172801420
7-amino-10-[2-[4-[2,4-difluoro-5-(3-methylsulfinylpropoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
CID 135346849
7-amino-10-[2-[4-[2-fluoro-5-(2-hydroxyethoxy)phenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
CID 172744700
7-amino-10-[2-[4-[4-(3-amino-2-hydroxypropoxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
CID 166802537
2-[5-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]-2-methylpropanoic acid;hydrochloride
CID 135346945
7-amino-10-[2-[4-[2-fluoro-4-(2-piperazin-1-ylethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
CID 139465499
7-amino-10-[2-[4-[2-fluoro-4-(thian-4-yloxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
CID 146510333
2-[5-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-2-fluoro-4-[(E)-prop-1-enyl]phenoxy]acetamide
CID 167282199
7-amino-10-[2-[4-(2-fluoro-4-piperidin-4-yloxyphenyl)piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one;hydrochloride
CID 139465535

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-(furan-2-yl)-10-propyl-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one?
The IUPAC name of 7-amino-4-(furan-2-yl)-10-propyl-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one (CID 151983863) is 7-amino-4-(furan-2-yl)-10-propyl-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one.
What is the SMILES notation for 7-amino-4-(furan-2-yl)-10-propyl-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one?
The canonical SMILES for 7-amino-4-(furan-2-yl)-10-propyl-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one is CCCn1c(=O)sc2c1nc(N)n1nc(-c3ccco3)nc21.
What is the InChIKey of 7-amino-4-(furan-2-yl)-10-propyl-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one?
The InChIKey is UDGIWKIQFGZIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O2S/c1-2-5-18-10-8(22-13(18)20)11-15-9(7-4-3-6-21-7)17-19(11)12(14)16-10/h3-4,6H,2,5H2,1H3,(H2,14,16).
What are the key properties of 7-amino-4-(furan-2-yl)-10-propyl-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one?
7-amino-4-(furan-2-yl)-10-propyl-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one has a molecular weight of 316.35 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-(furan-2-yl)-10-propyl-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one is sourced from PubChem (CID 151983863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).