2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]furan-3-carboxylic acid

C12H7Cl2N3O3S — CID 103252554

IUPAC2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1CNc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C12H7Cl2N3O3S/c13-6-3-7(14)10-11(17-21-16-10)9(6)15-4-8-5(12(18)19)1-2-20-8/h1-3,15H,4H2,(H,18,19)
InChIKeyFEYCPLNJUBXABO-UHFFFAOYSA-N
MW344.18 g/mol
LogP4.62
Rot. Bonds4

About 2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]furan-3-carboxylic acid

2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]furan-3-carboxylic acid (PubChem CID 103252554) has the molecular formula C12H7Cl2N3O3S and a molecular weight of 344.18 g/mol. Its IUPAC name is 2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]furan-3-carboxylic acid
PubChem CID103252554
Molecular FormulaC12H7Cl2N3O3S
Molecular Weight344.18 g/mol
Exact Mass342.96
IUPAC Name2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1CNc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C12H7Cl2N3O3S/c13-6-3-7(14)10-11(17-21-16-10)9(6)15-4-8-5(12(18)19)1-2-20-8/h1-3,15H,4H2,(H,18,19)
InChIKeyFEYCPLNJUBXABO-UHFFFAOYSA-N
XLogP4.62
TPSA87.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.18
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]furan-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]furan-3-carboxylic acid (CID 103252554) is 2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]furan-3-carboxylic acid is O=C(O)c1ccoc1CNc1c(Cl)cc(Cl)c2c1N=S=N2.
What is the InChIKey of 2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]furan-3-carboxylic acid?
The InChIKey is FEYCPLNJUBXABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2N3O3S/c13-6-3-7(14)10-11(17-21-16-10)9(6)15-4-8-5(12(18)19)1-2-20-8/h1-3,15H,4H2,(H,18,19).
What are the key properties of 2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]furan-3-carboxylic acid?
2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]furan-3-carboxylic acid has a molecular weight of 344.18 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 103252554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).