N-[2-(3-chloro-4-cyanoanilino)ethyl]thiophene-2-carboxamide

C14H12ClN3OS — CID 133297249

IUPACN-[2-(3-chloro-4-cyanoanilino)ethyl]thiophene-2-carboxamide
SMILESN#Cc1ccc(NCCNC(=O)c2cccs2)cc1Cl
InChIInChI=1S/C14H12ClN3OS/c15-12-8-11(4-3-10(12)9-16)17-5-6-18-14(19)13-2-1-7-20-13/h1-4,7-8,17H,5-6H2,(H,18,19)
InChIKeyLMIULBHWZPUFJQ-UHFFFAOYSA-N
MW305.79 g/mol
LogP3.12
Rot. Bonds5

About N-[2-(3-chloro-4-cyanoanilino)ethyl]thiophene-2-carboxamide

N-[2-(3-chloro-4-cyanoanilino)ethyl]thiophene-2-carboxamide (PubChem CID 133297249) has the molecular formula C14H12ClN3OS and a molecular weight of 305.79 g/mol. Its IUPAC name is N-[2-(3-chloro-4-cyanoanilino)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chloro-4-cyanoanilino)ethyl]thiophene-2-carboxamide
PubChem CID133297249
Molecular FormulaC14H12ClN3OS
Molecular Weight305.79 g/mol
Exact Mass305.04
IUPAC NameN-[2-(3-chloro-4-cyanoanilino)ethyl]thiophene-2-carboxamide
SMILESN#Cc1ccc(NCCNC(=O)c2cccs2)cc1Cl
InChIInChI=1S/C14H12ClN3OS/c15-12-8-11(4-3-10(12)9-16)17-5-6-18-14(19)13-2-1-7-20-13/h1-4,7-8,17H,5-6H2,(H,18,19)
InChIKeyLMIULBHWZPUFJQ-UHFFFAOYSA-N
XLogP3.12
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[2-(3-chloro-4-cyanoanilino)ethyl]benzamide
CID 133300528
tert-butyl N-[2-(3-chloro-4-cyanoanilino)ethyl]carbamate
CID 115620922
N-(2-cyanoethyl)thiophene-2-carboxamide
CID 60656092
4-(3-aminopropylamino)-2-chlorobenzonitrile
CID 62944504
N-[3-(4-nitroanilino)propyl]thiophene-2-carboxamide
CID 3110729
2-(3-chloro-4-cyanoanilino)-N-propylacetamide
CID 43346078
N-(3-chloro-4-cyanophenyl)-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 9456173
N-[2-(carbamoylamino)ethyl]thiophene-2-carboxamide
CID 115282462
2-chloro-4-[2-(2-fluorophenyl)ethylamino]benzonitrile
CID 55133882
5-(3-chloro-4-cyanoanilino)-2-methylpentanoic acid
CID 104683258
2-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]benzonitrile
CID 112690472
N-[3-(4-chloroanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 17499773

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-cyanoanilino)ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(3-chloro-4-cyanoanilino)ethyl]thiophene-2-carboxamide (CID 133297249) is N-[2-(3-chloro-4-cyanoanilino)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(3-chloro-4-cyanoanilino)ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(3-chloro-4-cyanoanilino)ethyl]thiophene-2-carboxamide is N#Cc1ccc(NCCNC(=O)c2cccs2)cc1Cl.
What is the InChIKey of N-[2-(3-chloro-4-cyanoanilino)ethyl]thiophene-2-carboxamide?
The InChIKey is LMIULBHWZPUFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3OS/c15-12-8-11(4-3-10(12)9-16)17-5-6-18-14(19)13-2-1-7-20-13/h1-4,7-8,17H,5-6H2,(H,18,19).
What are the key properties of N-[2-(3-chloro-4-cyanoanilino)ethyl]thiophene-2-carboxamide?
N-[2-(3-chloro-4-cyanoanilino)ethyl]thiophene-2-carboxamide has a molecular weight of 305.79 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-4-cyanoanilino)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 133297249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).