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

C16H14N4OS — CID 666880

IUPAC4-(furan-2-yl)-7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCc1nc2sc3c(c2c2nc(-c4ccco4)nn12)CCCC3
InChIInChI=1S/C16H14N4OS/c1-9-17-16-13(10-5-2-3-7-12(10)22-16)15-18-14(19-20(9)15)11-6-4-8-21-11/h4,6,8H,2-3,5,7H2,1H3
InChIKeyOHHFSJOVJPEECK-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.79
Rot. Bonds1

About 4-(furan-2-yl)-7-methyl-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)-7-methyl-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 666880) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is 4-(furan-2-yl)-7-methyl-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)-7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
PubChem CID666880
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Name4-(furan-2-yl)-7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCc1nc2sc3c(c2c2nc(-c4ccco4)nn12)CCCC3
InChIInChI=1S/C16H14N4OS/c1-9-17-16-13(10-5-2-3-7-12(10)22-16)15-18-14(19-20(9)15)11-6-4-8-21-11/h4,6,8H,2-3,5,7H2,1H3
InChIKeyOHHFSJOVJPEECK-UHFFFAOYSA-N
XLogP3.79
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(furan-2-yl)-7-methyl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)-7-methyl-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)-7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 666880) is 4-(furan-2-yl)-7-methyl-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)-7-methyl-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)-7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is Cc1nc2sc3c(c2c2nc(-c4ccco4)nn12)CCCC3.
What is the InChIKey of 4-(furan-2-yl)-7-methyl-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 OHHFSJOVJPEECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4OS/c1-9-17-16-13(10-5-2-3-7-12(10)22-16)15-18-14(19-20(9)15)11-6-4-8-21-11/h4,6,8H,2-3,5,7H2,1H3.
What are the key properties of 4-(furan-2-yl)-7-methyl-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)-7-methyl-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 310.38 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-7-methyl-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 666880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).