10-bromo-4-[(3-methylthiophen-2-yl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one

C14H8BrN3OS2 — CID 4198753

IUPAC10-bromo-4-[(3-methylthiophen-2-yl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one
SMILESCc1ccsc1C=c1sc2nc3cc(Br)cnc3n2c1=O
InChIInChI=1S/C14H8BrN3OS2/c1-7-2-3-20-10(7)5-11-13(19)18-12-9(17-14(18)21-11)4-8(15)6-16-12/h2-6H,1H3
InChIKeyGFFLLXJXXSAYAZ-UHFFFAOYSA-N
MW378.28 g/mol
LogP2.98
Rot. Bonds1

About 10-bromo-4-[(3-methylthiophen-2-yl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one

10-bromo-4-[(3-methylthiophen-2-yl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one (PubChem CID 4198753) has the molecular formula C14H8BrN3OS2 and a molecular weight of 378.28 g/mol. Its IUPAC name is 10-bromo-4-[(3-methylthiophen-2-yl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one.

Molecular Properties

Compound Name10-bromo-4-[(3-methylthiophen-2-yl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one
PubChem CID4198753
Molecular FormulaC14H8BrN3OS2
Molecular Weight378.28 g/mol
Exact Mass376.93
IUPAC Name10-bromo-4-[(3-methylthiophen-2-yl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one
SMILESCc1ccsc1C=c1sc2nc3cc(Br)cnc3n2c1=O
InChIInChI=1S/C14H8BrN3OS2/c1-7-2-3-20-10(7)5-11-13(19)18-12-9(17-14(18)21-11)4-8(15)6-16-12/h2-6H,1H3
InChIKeyGFFLLXJXXSAYAZ-UHFFFAOYSA-N
XLogP2.98
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.28
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 10-bromo-4-[(3-methylthiophen-2-yl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-4-[(3-methylthiophen-2-yl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one?
The IUPAC name of 10-bromo-4-[(3-methylthiophen-2-yl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one (CID 4198753) is 10-bromo-4-[(3-methylthiophen-2-yl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one.
What is the SMILES notation for 10-bromo-4-[(3-methylthiophen-2-yl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one?
The canonical SMILES for 10-bromo-4-[(3-methylthiophen-2-yl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one is Cc1ccsc1C=c1sc2nc3cc(Br)cnc3n2c1=O.
What is the InChIKey of 10-bromo-4-[(3-methylthiophen-2-yl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one?
The InChIKey is GFFLLXJXXSAYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrN3OS2/c1-7-2-3-20-10(7)5-11-13(19)18-12-9(17-14(18)21-11)4-8(15)6-16-12/h2-6H,1H3.
What are the key properties of 10-bromo-4-[(3-methylthiophen-2-yl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one?
10-bromo-4-[(3-methylthiophen-2-yl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one has a molecular weight of 378.28 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-4-[(3-methylthiophen-2-yl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one is sourced from PubChem (CID 4198753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).