N-[2,2,2-trichloro-1-(4-iodoanilino)ethyl]thiophene-2-carboxamide

C13H10Cl3IN2OS — CID 2843522

IUPACN-[2,2,2-trichloro-1-(4-iodoanilino)ethyl]thiophene-2-carboxamide
SMILESO=C(NC(Nc1ccc(I)cc1)C(Cl)(Cl)Cl)c1cccs1
InChIInChI=1S/C13H10Cl3IN2OS/c14-13(15,16)12(18-9-5-3-8(17)4-6-9)19-11(20)10-2-1-7-21-10/h1-7,12,18H,(H,19,20)
InChIKeySRJILMNQOFHBFH-UHFFFAOYSA-N
MW475.57 g/mol
LogP4.89
Rot. Bonds4

About N-[2,2,2-trichloro-1-(4-iodoanilino)ethyl]thiophene-2-carboxamide

N-[2,2,2-trichloro-1-(4-iodoanilino)ethyl]thiophene-2-carboxamide (PubChem CID 2843522) has the molecular formula C13H10Cl3IN2OS and a molecular weight of 475.57 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-(4-iodoanilino)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-(4-iodoanilino)ethyl]thiophene-2-carboxamide
PubChem CID2843522
Molecular FormulaC13H10Cl3IN2OS
Molecular Weight475.57 g/mol
Exact Mass473.86
IUPAC NameN-[2,2,2-trichloro-1-(4-iodoanilino)ethyl]thiophene-2-carboxamide
SMILESO=C(NC(Nc1ccc(I)cc1)C(Cl)(Cl)Cl)c1cccs1
InChIInChI=1S/C13H10Cl3IN2OS/c14-13(15,16)12(18-9-5-3-8(17)4-6-9)19-11(20)10-2-1-7-21-10/h1-7,12,18H,(H,19,20)
InChIKeySRJILMNQOFHBFH-UHFFFAOYSA-N
XLogP4.89
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.89
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-2,2,2-trichloro-1-(3,4-dimethylanilino)ethyl]thiophene-2-carboxamide
CID 1159829
N-[2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]thiophene-2-carboxamide
CID 18839573
methyl 2-[[(1R)-2,2,2-trichloro-1-(thiophene-2-carbonylamino)ethyl]amino]benzoate
CID 1100414
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-[2,2,2-trichloro-1-[2-(dimethylamino)ethylamino]ethyl]thiophene-2-carboxamide
CID 3788652
N-[(1S)-1-(4-bromoanilino)-2-oxo-2-phenylethyl]thiophene-2-carboxamide
CID 985107
N-[1-(4-bromoanilino)-2-oxo-2-phenylethyl]thiophene-2-carboxamide
CID 3109865
N-(dicyanomethyl)thiophene-2-carboxamide
CID 22299074
N-[1-(4-bromophenoxy)-2,2,2-trichloroethyl]thiophene-2-carboxamide
CID 45125850
N-(2-chloro-1-phenylethyl)thiophene-2-carboxamide
CID 114300019
N-(1-hydroxy-1-phenylpropan-2-yl)thiophene-2-carboxamide
CID 4122342

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-(4-iodoanilino)ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2,2,2-trichloro-1-(4-iodoanilino)ethyl]thiophene-2-carboxamide (CID 2843522) is N-[2,2,2-trichloro-1-(4-iodoanilino)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-(4-iodoanilino)ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2,2,2-trichloro-1-(4-iodoanilino)ethyl]thiophene-2-carboxamide is O=C(NC(Nc1ccc(I)cc1)C(Cl)(Cl)Cl)c1cccs1.
What is the InChIKey of N-[2,2,2-trichloro-1-(4-iodoanilino)ethyl]thiophene-2-carboxamide?
The InChIKey is SRJILMNQOFHBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl3IN2OS/c14-13(15,16)12(18-9-5-3-8(17)4-6-9)19-11(20)10-2-1-7-21-10/h1-7,12,18H,(H,19,20).
What are the key properties of N-[2,2,2-trichloro-1-(4-iodoanilino)ethyl]thiophene-2-carboxamide?
N-[2,2,2-trichloro-1-(4-iodoanilino)ethyl]thiophene-2-carboxamide has a molecular weight of 475.57 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-(4-iodoanilino)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 2843522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).