N-[(1S)-2,2,2-trichloro-1-(3,4-dimethylanilino)ethyl]thiophene-2-carboxamide

C15H15Cl3N2OS — CID 1159829

IUPACN-[(1S)-2,2,2-trichloro-1-(3,4-dimethylanilino)ethyl]thiophene-2-carboxamide
SMILESCc1ccc(N[C@@H](NC(=O)c2cccs2)C(Cl)(Cl)Cl)cc1C
InChIInChI=1S/C15H15Cl3N2OS/c1-9-5-6-11(8-10(9)2)19-14(15(16,17)18)20-13(21)12-4-3-7-22-12/h3-8,14,19H,1-2H3,(H,20,21)/t14-/m0/s1
InChIKeyPHUNHSXROCDOLH-AWEZNQCLSA-N
MW377.72 g/mol
LogP4.90
Rot. Bonds4

About N-[(1S)-2,2,2-trichloro-1-(3,4-dimethylanilino)ethyl]thiophene-2-carboxamide

N-[(1S)-2,2,2-trichloro-1-(3,4-dimethylanilino)ethyl]thiophene-2-carboxamide (PubChem CID 1159829) has the molecular formula C15H15Cl3N2OS and a molecular weight of 377.72 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trichloro-1-(3,4-dimethylanilino)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2,2,2-trichloro-1-(3,4-dimethylanilino)ethyl]thiophene-2-carboxamide
PubChem CID1159829
Molecular FormulaC15H15Cl3N2OS
Molecular Weight377.72 g/mol
Exact Mass376.00
IUPAC NameN-[(1S)-2,2,2-trichloro-1-(3,4-dimethylanilino)ethyl]thiophene-2-carboxamide
SMILESCc1ccc(N[C@@H](NC(=O)c2cccs2)C(Cl)(Cl)Cl)cc1C
InChIInChI=1S/C15H15Cl3N2OS/c1-9-5-6-11(8-10(9)2)19-14(15(16,17)18)20-13(21)12-4-3-7-22-12/h3-8,14,19H,1-2H3,(H,20,21)/t14-/m0/s1
InChIKeyPHUNHSXROCDOLH-AWEZNQCLSA-N
XLogP4.90
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.72
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[2,2,2-trichloro-1-(4-iodoanilino)ethyl]thiophene-2-carboxamide
CID 2843522
N-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 46756495
methyl 2-[[(1R)-2,2,2-trichloro-1-(thiophene-2-carbonylamino)ethyl]amino]benzoate
CID 1100414
N-[2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]thiophene-2-carboxamide
CID 18839573
N-[2,2,2-trichloro-1-[2-(dimethylamino)ethylamino]ethyl]thiophene-2-carboxamide
CID 3788652
N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]thiophene-2-carboxamide
CID 794769
N-[(1R)-2,2,2-trichloro-1-(cyclohexylamino)ethyl]thiophene-2-carboxamide
CID 1100413
N-(3-hydroxy-4-methylphenyl)thiophene-2-carboxamide
CID 64794383
N-[4-methyl-3-(thiophene-2-carbonylamino)phenyl]thiophene-2-carboxamide
CID 838783
N-[1-(2,5-dimethylphenyl)ethyl]thiophene-2-carboxamide
CID 6468570
2-methyl-N-[(1R)-2,2,2-trichloro-1-(3-chloroanilino)ethyl]benzamide
CID 7024765
N-(4-bromo-3-methylphenyl)thiophene-2-carboxamide
CID 743467

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2,2-trichloro-1-(3,4-dimethylanilino)ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[(1S)-2,2,2-trichloro-1-(3,4-dimethylanilino)ethyl]thiophene-2-carboxamide (CID 1159829) is N-[(1S)-2,2,2-trichloro-1-(3,4-dimethylanilino)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(1S)-2,2,2-trichloro-1-(3,4-dimethylanilino)ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(1S)-2,2,2-trichloro-1-(3,4-dimethylanilino)ethyl]thiophene-2-carboxamide is Cc1ccc(N[C@@H](NC(=O)c2cccs2)C(Cl)(Cl)Cl)cc1C.
What is the InChIKey of N-[(1S)-2,2,2-trichloro-1-(3,4-dimethylanilino)ethyl]thiophene-2-carboxamide?
The InChIKey is PHUNHSXROCDOLH-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H15Cl3N2OS/c1-9-5-6-11(8-10(9)2)19-14(15(16,17)18)20-13(21)12-4-3-7-22-12/h3-8,14,19H,1-2H3,(H,20,21)/t14-/m0/s1.
What are the key properties of N-[(1S)-2,2,2-trichloro-1-(3,4-dimethylanilino)ethyl]thiophene-2-carboxamide?
N-[(1S)-2,2,2-trichloro-1-(3,4-dimethylanilino)ethyl]thiophene-2-carboxamide has a molecular weight of 377.72 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2,2-trichloro-1-(3,4-dimethylanilino)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 1159829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).