2-(3,4-dichlorophenyl)aniline;N-[2-(3,4-dichlorophenyl)phenyl]-2-iodothiophene-3-carboxamide;2-iodothiophene-3-carbonyl chloride

C34H21Cl5I2N2O2S2 — CID 159523658

IUPAC2-(3,4-dichlorophenyl)aniline;N-[2-(3,4-dichlorophenyl)phenyl]-2-iodothiophene-3-carboxamide;2-iodothiophene-3-carbonyl chloride
SMILESNc1ccccc1-c1ccc(Cl)c(Cl)c1.O=C(Cl)c1ccsc1I.O=C(Nc1ccccc1-c1ccc(Cl)c(Cl)c1)c1ccsc1I
InChIInChI=1S/C17H10Cl2INOS.C12H9Cl2N.C5H2ClIOS/c18-13-6-5-10(9-14(13)19)11-3-1-2-4-15(11)21-17(22)12-7-8-23-16(12)20;13-10-6-5-8(7-11(10)14)9-3-1-2-4-12(9)15;6-4(8)3-1-2-9-5(3)7/h1-9H,(H,21,22);1-7H,15H2;1-2H
InChIKeyMCCUJIZXXIWUAG-UHFFFAOYSA-N
MW984.76 g/mol
LogP13.55
Rot. Bonds5

About 2-(3,4-dichlorophenyl)aniline;N-[2-(3,4-dichlorophenyl)phenyl]-2-iodothiophene-3-carboxamide;2-iodothiophene-3-carbonyl chloride

2-(3,4-dichlorophenyl)aniline;N-[2-(3,4-dichlorophenyl)phenyl]-2-iodothiophene-3-carboxamide;2-iodothiophene-3-carbonyl chloride (PubChem CID 159523658) has the molecular formula C34H21Cl5I2N2O2S2 and a molecular weight of 984.76 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)aniline;N-[2-(3,4-dichlorophenyl)phenyl]-2-iodothiophene-3-carboxamide;2-iodothiophene-3-carbonyl chloride.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)aniline;N-[2-(3,4-dichlorophenyl)phenyl]-2-iodothiophene-3-carboxamide;2-iodothiophene-3-carbonyl chloride
PubChem CID159523658
Molecular FormulaC34H21Cl5I2N2O2S2
Molecular Weight984.76 g/mol
Exact Mass981.76
IUPAC Name2-(3,4-dichlorophenyl)aniline;N-[2-(3,4-dichlorophenyl)phenyl]-2-iodothiophene-3-carboxamide;2-iodothiophene-3-carbonyl chloride
SMILESNc1ccccc1-c1ccc(Cl)c(Cl)c1.O=C(Cl)c1ccsc1I.O=C(Nc1ccccc1-c1ccc(Cl)c(Cl)c1)c1ccsc1I
InChIInChI=1S/C17H10Cl2INOS.C12H9Cl2N.C5H2ClIOS/c18-13-6-5-10(9-14(13)19)11-3-1-2-4-15(11)21-17(22)12-7-8-23-16(12)20;13-10-6-5-8(7-11(10)14)9-3-1-2-4-12(9)15;6-4(8)3-1-2-9-5(3)7/h1-9H,(H,21,22);1-7H,15H2;1-2H
InChIKeyMCCUJIZXXIWUAG-UHFFFAOYSA-N
XLogP13.55
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.76
LogP ≤ 513.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dichlorophenyl)phenyl]-3-iodo-1-methylpyrazole-4-carboxamide
CID 11454250
2-(3-chloro-4-fluorophenyl)aniline;N-[2-(3-chloro-4-fluorophenyl)phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide;chloromethane;4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carbonyl chloride
CID 158216504
3-[dichloro(fluoro)methyl]-N-[2-(3,4-dichlorophenyl)phenyl]-1-methylpyrazole-4-carboxamide
CID 67374092
2-(3-chloro-4-fluorophenyl)aniline;3-methylthiophene-2-carbonyl chloride
CID 142822018
3,4-dichloro-N-(2-phenylphenyl)benzamide
CID 7746275
3,5-dichloro-2-iodo-N-(2-thiophen-2-ylphenyl)benzamide
CID 16577558
N-(2-aminophenyl)-2-chlorobenzamide
CID 684680
2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-N-[2-(trifluoromethyl)phenyl]thiophene-3-carboxamide
CID 28985135
[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamic acid
CID 68875995
N-[2-(3,4-dichlorophenyl)phenyl]-1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 150424894
N-[2-(4-chloro-3-fluorophenyl)phenyl]-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide
CID 22622779
2,5-dichloro-N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 90626071

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)aniline;N-[2-(3,4-dichlorophenyl)phenyl]-2-iodothiophene-3-carboxamide;2-iodothiophene-3-carbonyl chloride?
The IUPAC name of 2-(3,4-dichlorophenyl)aniline;N-[2-(3,4-dichlorophenyl)phenyl]-2-iodothiophene-3-carboxamide;2-iodothiophene-3-carbonyl chloride (CID 159523658) is 2-(3,4-dichlorophenyl)aniline;N-[2-(3,4-dichlorophenyl)phenyl]-2-iodothiophene-3-carboxamide;2-iodothiophene-3-carbonyl chloride.
What is the SMILES notation for 2-(3,4-dichlorophenyl)aniline;N-[2-(3,4-dichlorophenyl)phenyl]-2-iodothiophene-3-carboxamide;2-iodothiophene-3-carbonyl chloride?
The canonical SMILES for 2-(3,4-dichlorophenyl)aniline;N-[2-(3,4-dichlorophenyl)phenyl]-2-iodothiophene-3-carboxamide;2-iodothiophene-3-carbonyl chloride is Nc1ccccc1-c1ccc(Cl)c(Cl)c1.O=C(Cl)c1ccsc1I.O=C(Nc1ccccc1-c1ccc(Cl)c(Cl)c1)c1ccsc1I.
What is the InChIKey of 2-(3,4-dichlorophenyl)aniline;N-[2-(3,4-dichlorophenyl)phenyl]-2-iodothiophene-3-carboxamide;2-iodothiophene-3-carbonyl chloride?
The InChIKey is MCCUJIZXXIWUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2INOS.C12H9Cl2N.C5H2ClIOS/c18-13-6-5-10(9-14(13)19)11-3-1-2-4-15(11)21-17(22)12-7-8-23-16(12)20;13-10-6-5-8(7-11(10)14)9-3-1-2-4-12(9)15;6-4(8)3-1-2-9-5(3)7/h1-9H,(H,21,22);1-7H,15H2;1-2H.
What are the key properties of 2-(3,4-dichlorophenyl)aniline;N-[2-(3,4-dichlorophenyl)phenyl]-2-iodothiophene-3-carboxamide;2-iodothiophene-3-carbonyl chloride?
2-(3,4-dichlorophenyl)aniline;N-[2-(3,4-dichlorophenyl)phenyl]-2-iodothiophene-3-carboxamide;2-iodothiophene-3-carbonyl chloride has a molecular weight of 984.76 g/mol, XLogP of 13.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)aniline;N-[2-(3,4-dichlorophenyl)phenyl]-2-iodothiophene-3-carboxamide;2-iodothiophene-3-carbonyl chloride is sourced from PubChem (CID 159523658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).