2-[(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)iminomethyl]-6-nitrophenolate

C22H18N4O3S — CID 7114248

IUPAC2-[(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)iminomethyl]-6-nitrophenolate
SMILESN#Cc1c(N=Cc2cccc([N+](=O)[O-])c2[O-])sc2c1CC[NH+](Cc1ccccc1)C2
InChIInChI=1S/C22H18N4O3S/c23-11-18-17-9-10-25(13-15-5-2-1-3-6-15)14-20(17)30-22(18)24-12-16-7-4-8-19(21(16)27)26(28)29/h1-8,12,27H,9-10,13-14H2
InChIKeyDCKFMKKQWVPYAH-UHFFFAOYSA-N
MW418.48 g/mol
LogP2.49
Rot. Bonds5

About 2-[(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)iminomethyl]-6-nitrophenolate

2-[(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)iminomethyl]-6-nitrophenolate (PubChem CID 7114248) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is 2-[(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)iminomethyl]-6-nitrophenolate.

Molecular Properties

Compound Name2-[(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)iminomethyl]-6-nitrophenolate
PubChem CID7114248
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC Name2-[(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)iminomethyl]-6-nitrophenolate
SMILESN#Cc1c(N=Cc2cccc([N+](=O)[O-])c2[O-])sc2c1CC[NH+](Cc1ccccc1)C2
InChIInChI=1S/C22H18N4O3S/c23-11-18-17-9-10-25(13-15-5-2-1-3-6-15)14-20(17)30-22(18)24-12-16-7-4-8-19(21(16)27)26(28)29/h1-8,12,27H,9-10,13-14H2
InChIKeyDCKFMKKQWVPYAH-UHFFFAOYSA-N
XLogP2.49
TPSA106.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)iminomethyl]-6-nitrophenolate?
The IUPAC name of 2-[(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)iminomethyl]-6-nitrophenolate (CID 7114248) is 2-[(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)iminomethyl]-6-nitrophenolate.
What is the SMILES notation for 2-[(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)iminomethyl]-6-nitrophenolate?
The canonical SMILES for 2-[(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)iminomethyl]-6-nitrophenolate is N#Cc1c(N=Cc2cccc([N+](=O)[O-])c2[O-])sc2c1CC[NH+](Cc1ccccc1)C2.
What is the InChIKey of 2-[(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)iminomethyl]-6-nitrophenolate?
The InChIKey is DCKFMKKQWVPYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S/c23-11-18-17-9-10-25(13-15-5-2-1-3-6-15)14-20(17)30-22(18)24-12-16-7-4-8-19(21(16)27)26(28)29/h1-8,12,27H,9-10,13-14H2.
What are the key properties of 2-[(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)iminomethyl]-6-nitrophenolate?
2-[(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)iminomethyl]-6-nitrophenolate has a molecular weight of 418.48 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)iminomethyl]-6-nitrophenolate is sourced from PubChem (CID 7114248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).