2,5-dichloro-N-[3-(3-cyanopropoxy)phenyl]thiophene-3-carboxamide

C15H12Cl2N2O2S — CID 87026605

IUPAC2,5-dichloro-N-[3-(3-cyanopropoxy)phenyl]thiophene-3-carboxamide
SMILESN#CCCCOc1cccc(NC(=O)c2cc(Cl)sc2Cl)c1
InChIInChI=1S/C15H12Cl2N2O2S/c16-13-9-12(14(17)22-13)15(20)19-10-4-3-5-11(8-10)21-7-2-1-6-18/h3-5,8-9H,1-2,7H2,(H,19,20)
InChIKeyZKTBYQNOCZGEIQ-UHFFFAOYSA-N
MW355.25 g/mol
LogP4.99
Rot. Bonds6

About 2,5-dichloro-N-[3-(3-cyanopropoxy)phenyl]thiophene-3-carboxamide

2,5-dichloro-N-[3-(3-cyanopropoxy)phenyl]thiophene-3-carboxamide (PubChem CID 87026605) has the molecular formula C15H12Cl2N2O2S and a molecular weight of 355.25 g/mol. Its IUPAC name is 2,5-dichloro-N-[3-(3-cyanopropoxy)phenyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dichloro-N-[3-(3-cyanopropoxy)phenyl]thiophene-3-carboxamide
PubChem CID87026605
Molecular FormulaC15H12Cl2N2O2S
Molecular Weight355.25 g/mol
Exact Mass354.00
IUPAC Name2,5-dichloro-N-[3-(3-cyanopropoxy)phenyl]thiophene-3-carboxamide
SMILESN#CCCCOc1cccc(NC(=O)c2cc(Cl)sc2Cl)c1
InChIInChI=1S/C15H12Cl2N2O2S/c16-13-9-12(14(17)22-13)15(20)19-10-4-3-5-11(8-10)21-7-2-1-6-18/h3-5,8-9H,1-2,7H2,(H,19,20)
InChIKeyZKTBYQNOCZGEIQ-UHFFFAOYSA-N
XLogP4.99
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.25
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[3-(3-cyanopropoxy)phenyl]-4-iodo-2-methoxybenzamide
CID 55878842
N-[3-(3-cyanopropoxy)phenyl]-2-[2-(dimethylamino)ethoxy]benzamide
CID 55959465
N-[3-(3-cyanopropoxy)phenyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 55960734
N-[3-(3-cyanopropoxy)phenyl]-4-methylsulfanylbenzamide
CID 87026604
4-[3-(3-cyanopropoxy)anilino]-4-oxobutanoic acid
CID 60933599
N-[3-(3-cyanopropoxy)phenyl]-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide
CID 55879090
N-[3-(3-cyanopropoxy)phenyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55878329
N-[3-(3-cyanopropoxy)phenyl]-4-(methylsulfanylmethyl)benzamide
CID 87026598
2-amino-N-[2-[3-(3-cyanopropoxy)anilino]-2-oxoethyl]acetamide
CID 60928110
N-[3-(3-cyanopropoxy)phenyl]-2-methyl-2-(methylamino)propanamide
CID 62847252
3-amino-N-[3-(3-cyanopropoxy)phenyl]-2-methylpropanamide
CID 62670693
2-amino-N-[3-(3-cyanopropoxy)phenyl]-3-methylbutanamide
CID 60927001

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[3-(3-cyanopropoxy)phenyl]thiophene-3-carboxamide?
The IUPAC name of 2,5-dichloro-N-[3-(3-cyanopropoxy)phenyl]thiophene-3-carboxamide (CID 87026605) is 2,5-dichloro-N-[3-(3-cyanopropoxy)phenyl]thiophene-3-carboxamide.
What is the SMILES notation for 2,5-dichloro-N-[3-(3-cyanopropoxy)phenyl]thiophene-3-carboxamide?
The canonical SMILES for 2,5-dichloro-N-[3-(3-cyanopropoxy)phenyl]thiophene-3-carboxamide is N#CCCCOc1cccc(NC(=O)c2cc(Cl)sc2Cl)c1.
What is the InChIKey of 2,5-dichloro-N-[3-(3-cyanopropoxy)phenyl]thiophene-3-carboxamide?
The InChIKey is ZKTBYQNOCZGEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2O2S/c16-13-9-12(14(17)22-13)15(20)19-10-4-3-5-11(8-10)21-7-2-1-6-18/h3-5,8-9H,1-2,7H2,(H,19,20).
What are the key properties of 2,5-dichloro-N-[3-(3-cyanopropoxy)phenyl]thiophene-3-carboxamide?
2,5-dichloro-N-[3-(3-cyanopropoxy)phenyl]thiophene-3-carboxamide has a molecular weight of 355.25 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[3-(3-cyanopropoxy)phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 87026605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).