4-(thiophen-2-ylmethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene

C15H12N4S2 — CID 5306537

IUPAC4-(thiophen-2-ylmethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
SMILESc1csc(Cc2nc3c4c5c(sc4ncn3n2)CCC5)c1
InChIInChI=1S/C15H12N4S2/c1-4-10-11(5-1)21-15-13(10)14-17-12(18-19(14)8-16-15)7-9-3-2-6-20-9/h2-3,6,8H,1,4-5,7H2
InChIKeyXAWLKDWLWXWABN-UHFFFAOYSA-N
MW312.42 g/mol
LogP3.48
Rot. Bonds2

About 4-(thiophen-2-ylmethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene

4-(thiophen-2-ylmethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene (PubChem CID 5306537) has the molecular formula C15H12N4S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 4-(thiophen-2-ylmethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene.

Molecular Properties

Compound Name4-(thiophen-2-ylmethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
PubChem CID5306537
Molecular FormulaC15H12N4S2
Molecular Weight312.42 g/mol
Exact Mass312.05
IUPAC Name4-(thiophen-2-ylmethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
SMILESc1csc(Cc2nc3c4c5c(sc4ncn3n2)CCC5)c1
InChIInChI=1S/C15H12N4S2/c1-4-10-11(5-1)21-15-13(10)14-17-12(18-19(14)8-16-15)7-9-3-2-6-20-9/h2-3,6,8H,1,4-5,7H2
InChIKeyXAWLKDWLWXWABN-UHFFFAOYSA-N
XLogP3.48
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(thiophen-2-ylmethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(thiophen-2-ylmethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene?
The IUPAC name of 4-(thiophen-2-ylmethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene (CID 5306537) is 4-(thiophen-2-ylmethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene.
What is the SMILES notation for 4-(thiophen-2-ylmethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene?
The canonical SMILES for 4-(thiophen-2-ylmethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene is c1csc(Cc2nc3c4c5c(sc4ncn3n2)CCC5)c1.
What is the InChIKey of 4-(thiophen-2-ylmethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene?
The InChIKey is XAWLKDWLWXWABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4S2/c1-4-10-11(5-1)21-15-13(10)14-17-12(18-19(14)8-16-15)7-9-3-2-6-20-9/h2-3,6,8H,1,4-5,7H2.
What are the key properties of 4-(thiophen-2-ylmethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene?
4-(thiophen-2-ylmethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene has a molecular weight of 312.42 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(thiophen-2-ylmethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene is sourced from PubChem (CID 5306537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).