2-amino-4,6-dimethyl-5-[(5-phenylsulfanylfuran-2-yl)methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile

C23H17N4OS+ — CID 6961303

IUPAC2-amino-4,6-dimethyl-5-[(5-phenylsulfanylfuran-2-yl)methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile
SMILESCC1=C(C#N)c2[nH+]c(N)c(C#N)c(C)c2C1=Cc1ccc(Sc2ccccc2)o1
InChIInChI=1S/C23H16N4OS/c1-13-17(10-15-8-9-20(28-15)29-16-6-4-3-5-7-16)21-14(2)19(12-25)23(26)27-22(21)18(13)11-24/h3-10H,1-2H3,(H2,26,27)/p+1
InChIKeyKBJICYATLOROJW-UHFFFAOYSA-O
MW397.48 g/mol
LogP4.86
Rot. Bonds3

About 2-amino-4,6-dimethyl-5-[(5-phenylsulfanylfuran-2-yl)methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile

2-amino-4,6-dimethyl-5-[(5-phenylsulfanylfuran-2-yl)methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile (PubChem CID 6961303) has the molecular formula C23H17N4OS+ and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-amino-4,6-dimethyl-5-[(5-phenylsulfanylfuran-2-yl)methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4,6-dimethyl-5-[(5-phenylsulfanylfuran-2-yl)methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile
PubChem CID6961303
Molecular FormulaC23H17N4OS+
Molecular Weight397.48 g/mol
Exact Mass397.11
IUPAC Name2-amino-4,6-dimethyl-5-[(5-phenylsulfanylfuran-2-yl)methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile
SMILESCC1=C(C#N)c2[nH+]c(N)c(C#N)c(C)c2C1=Cc1ccc(Sc2ccccc2)o1
InChIInChI=1S/C23H16N4OS/c1-13-17(10-15-8-9-20(28-15)29-16-6-4-3-5-7-16)21-14(2)19(12-25)23(26)27-22(21)18(13)11-24/h3-10H,1-2H3,(H2,26,27)/p+1
InChIKeyKBJICYATLOROJW-UHFFFAOYSA-O
XLogP4.86
TPSA100.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4,6-dimethyl-5-[(5-phenylsulfanylfuran-2-yl)methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile?
The IUPAC name of 2-amino-4,6-dimethyl-5-[(5-phenylsulfanylfuran-2-yl)methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile (CID 6961303) is 2-amino-4,6-dimethyl-5-[(5-phenylsulfanylfuran-2-yl)methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile.
What is the SMILES notation for 2-amino-4,6-dimethyl-5-[(5-phenylsulfanylfuran-2-yl)methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile?
The canonical SMILES for 2-amino-4,6-dimethyl-5-[(5-phenylsulfanylfuran-2-yl)methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile is CC1=C(C#N)c2[nH+]c(N)c(C#N)c(C)c2C1=Cc1ccc(Sc2ccccc2)o1.
What is the InChIKey of 2-amino-4,6-dimethyl-5-[(5-phenylsulfanylfuran-2-yl)methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile?
The InChIKey is KBJICYATLOROJW-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H16N4OS/c1-13-17(10-15-8-9-20(28-15)29-16-6-4-3-5-7-16)21-14(2)19(12-25)23(26)27-22(21)18(13)11-24/h3-10H,1-2H3,(H2,26,27)/p+1.
What are the key properties of 2-amino-4,6-dimethyl-5-[(5-phenylsulfanylfuran-2-yl)methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile?
2-amino-4,6-dimethyl-5-[(5-phenylsulfanylfuran-2-yl)methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile has a molecular weight of 397.48 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,6-dimethyl-5-[(5-phenylsulfanylfuran-2-yl)methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile is sourced from PubChem (CID 6961303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).