N-[2-(2-cyanoethylsulfanyl)phenyl]-5-nitrothiophene-2-carboxamide

C14H11N3O3S2 — CID 4259217

IUPACN-[2-(2-cyanoethylsulfanyl)phenyl]-5-nitrothiophene-2-carboxamide
SMILESN#CCCSc1ccccc1NC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C14H11N3O3S2/c15-8-3-9-21-11-5-2-1-4-10(11)16-14(18)12-6-7-13(22-12)17(19)20/h1-2,4-7H,3,9H2,(H,16,18)
InChIKeyAOGNLZYXKARXPL-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.91
Rot. Bonds6

About N-[2-(2-cyanoethylsulfanyl)phenyl]-5-nitrothiophene-2-carboxamide

N-[2-(2-cyanoethylsulfanyl)phenyl]-5-nitrothiophene-2-carboxamide (PubChem CID 4259217) has the molecular formula C14H11N3O3S2 and a molecular weight of 333.39 g/mol. Its IUPAC name is N-[2-(2-cyanoethylsulfanyl)phenyl]-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2-cyanoethylsulfanyl)phenyl]-5-nitrothiophene-2-carboxamide
PubChem CID4259217
Molecular FormulaC14H11N3O3S2
Molecular Weight333.39 g/mol
Exact Mass333.02
IUPAC NameN-[2-(2-cyanoethylsulfanyl)phenyl]-5-nitrothiophene-2-carboxamide
SMILESN#CCCSc1ccccc1NC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C14H11N3O3S2/c15-8-3-9-21-11-5-2-1-4-10(11)16-14(18)12-6-7-13(22-12)17(19)20/h1-2,4-7H,3,9H2,(H,16,18)
InChIKeyAOGNLZYXKARXPL-UHFFFAOYSA-N
XLogP3.91
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-acetyl-N-[2-(2-cyanoethylsulfanyl)phenyl]thiophene-2-carboxamide
CID 75467297
N-[2-(2-cyanoethylsulfanyl)phenyl]-4-methylsulfonylbenzamide
CID 75467241
N-(2-anilinophenyl)-5-nitrothiophene-2-carboxamide
CID 112770102
N-[2-(2-cyanoethylsulfanyl)phenyl]cyclobutanecarboxamide
CID 75467236
N-[2-(2-cyanoethylsulfanyl)phenyl]-2-propan-2-ylsulfanylacetamide
CID 75467270
N-benzhydryl-5-nitrothiophene-2-carboxamide
CID 2713445
3-acetyl-N-[2-(2-cyanoethylsulfanyl)phenyl]-4-methylbenzamide
CID 99840514
N-hydroxy-5-nitrothiophene-2-carboxamide
CID 103601594
N-(2-hydroxy-1-phenylethyl)-5-nitrothiophene-2-carboxamide
CID 63182470
5-nitro-N-(5,6,7,8-tetrahydronaphthalen-1-yl)thiophene-2-carboxamide
CID 16545699
N-(4-methoxynaphthalen-1-yl)-5-nitrothiophene-2-carboxamide
CID 2318964
N-(3-iodophenyl)-5-nitrothiophene-2-carboxamide
CID 7688896

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyanoethylsulfanyl)phenyl]-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-[2-(2-cyanoethylsulfanyl)phenyl]-5-nitrothiophene-2-carboxamide (CID 4259217) is N-[2-(2-cyanoethylsulfanyl)phenyl]-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(2-cyanoethylsulfanyl)phenyl]-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[2-(2-cyanoethylsulfanyl)phenyl]-5-nitrothiophene-2-carboxamide is N#CCCSc1ccccc1NC(=O)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of N-[2-(2-cyanoethylsulfanyl)phenyl]-5-nitrothiophene-2-carboxamide?
The InChIKey is AOGNLZYXKARXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S2/c15-8-3-9-21-11-5-2-1-4-10(11)16-14(18)12-6-7-13(22-12)17(19)20/h1-2,4-7H,3,9H2,(H,16,18).
What are the key properties of N-[2-(2-cyanoethylsulfanyl)phenyl]-5-nitrothiophene-2-carboxamide?
N-[2-(2-cyanoethylsulfanyl)phenyl]-5-nitrothiophene-2-carboxamide has a molecular weight of 333.39 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyanoethylsulfanyl)phenyl]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 4259217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).