N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-6-(furan-3-yl)-3-nitropyridin-2-amine

C18H15N5O3S — CID 110194490

IUPACN-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-6-(furan-3-yl)-3-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(-c2ccoc2)nc1NCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C18H15N5O3S/c24-23(25)16-6-5-13(12-7-9-26-11-12)20-17(16)19-8-10-27-18-21-14-3-1-2-4-15(14)22-18/h1-7,9,11H,8,10H2,(H,19,20)(H,21,22)
InChIKeyCQHXCEKIZULGQL-UHFFFAOYSA-N
MW381.42 g/mol
LogP4.33
Rot. Bonds7

About N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-6-(furan-3-yl)-3-nitropyridin-2-amine

N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-6-(furan-3-yl)-3-nitropyridin-2-amine (PubChem CID 110194490) has the molecular formula C18H15N5O3S and a molecular weight of 381.42 g/mol. Its IUPAC name is N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-6-(furan-3-yl)-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-6-(furan-3-yl)-3-nitropyridin-2-amine
PubChem CID110194490
Molecular FormulaC18H15N5O3S
Molecular Weight381.42 g/mol
Exact Mass381.09
IUPAC NameN-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-6-(furan-3-yl)-3-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(-c2ccoc2)nc1NCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C18H15N5O3S/c24-23(25)16-6-5-13(12-7-9-26-11-12)20-17(16)19-8-10-27-18-21-14-3-1-2-4-15(14)22-18/h1-7,9,11H,8,10H2,(H,19,20)(H,21,22)
InChIKeyCQHXCEKIZULGQL-UHFFFAOYSA-N
XLogP4.33
TPSA109.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-nitropyridin-4-amine
CID 110171506
N-[4-(1H-benzimidazol-2-yl)butyl]-6-(4-fluorophenyl)-3-nitropyridin-2-amine
CID 110194505
2-N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-6-chloropyridine-2,3-diamine
CID 110194434
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylaniline
CID 62585041
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylpentan-1-amine
CID 62583736
2-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1H-benzimidazole
CID 891869
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methyl-6-nitrophenyl)acetamide
CID 7756005
methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)ethylamino]-6-chloropyridine-3-carboxylate
CID 110194432
2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1H-benzimidazole
CID 3317217
2-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]-1H-benzimidazole
CID 43260489
2-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-6-N-benzyl-3-nitropyridine-2,6-diamine
CID 110173598

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-6-(furan-3-yl)-3-nitropyridin-2-amine?
The IUPAC name of N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-6-(furan-3-yl)-3-nitropyridin-2-amine (CID 110194490) is N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-6-(furan-3-yl)-3-nitropyridin-2-amine.
What is the SMILES notation for N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-6-(furan-3-yl)-3-nitropyridin-2-amine?
The canonical SMILES for N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-6-(furan-3-yl)-3-nitropyridin-2-amine is O=[N+]([O-])c1ccc(-c2ccoc2)nc1NCCSc1nc2ccccc2[nH]1.
What is the InChIKey of N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-6-(furan-3-yl)-3-nitropyridin-2-amine?
The InChIKey is CQHXCEKIZULGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3S/c24-23(25)16-6-5-13(12-7-9-26-11-12)20-17(16)19-8-10-27-18-21-14-3-1-2-4-15(14)22-18/h1-7,9,11H,8,10H2,(H,19,20)(H,21,22).
What are the key properties of N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-6-(furan-3-yl)-3-nitropyridin-2-amine?
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-6-(furan-3-yl)-3-nitropyridin-2-amine has a molecular weight of 381.42 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-6-(furan-3-yl)-3-nitropyridin-2-amine is sourced from PubChem (CID 110194490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).