4-(furan-2-yl)-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

C16H14N4O2S — CID 660937

IUPAC4-(furan-2-yl)-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCC1(C)Cc2c(sc3ncn4nc(-c5ccco5)nc4c23)CO1
InChIInChI=1S/C16H14N4O2S/c1-16(2)6-9-11(7-22-16)23-15-12(9)14-18-13(10-4-3-5-21-10)19-20(14)8-17-15/h3-5,8H,6-7H2,1-2H3
InChIKeyGGNWDFCBSRAONG-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.45
Rot. Bonds1

About 4-(furan-2-yl)-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

4-(furan-2-yl)-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (PubChem CID 660937) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 4-(furan-2-yl)-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

Molecular Properties

Compound Name4-(furan-2-yl)-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
PubChem CID660937
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name4-(furan-2-yl)-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCC1(C)Cc2c(sc3ncn4nc(-c5ccco5)nc4c23)CO1
InChIInChI=1S/C16H14N4O2S/c1-16(2)6-9-11(7-22-16)23-15-12(9)14-18-13(10-4-3-5-21-10)19-20(14)8-17-15/h3-5,8H,6-7H2,1-2H3
InChIKeyGGNWDFCBSRAONG-UHFFFAOYSA-N
XLogP3.45
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(furan-2-yl)-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The IUPAC name of 4-(furan-2-yl)-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 660937) is 4-(furan-2-yl)-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.
What is the SMILES notation for 4-(furan-2-yl)-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The canonical SMILES for 4-(furan-2-yl)-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is CC1(C)Cc2c(sc3ncn4nc(-c5ccco5)nc4c23)CO1.
What is the InChIKey of 4-(furan-2-yl)-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The InChIKey is GGNWDFCBSRAONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c1-16(2)6-9-11(7-22-16)23-15-12(9)14-18-13(10-4-3-5-21-10)19-20(14)8-17-15/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 4-(furan-2-yl)-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
4-(furan-2-yl)-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene has a molecular weight of 326.38 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is sourced from PubChem (CID 660937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).