5-[4-(1-benzofuran-2-yl)phenyl]-N-[(2,4-dimethylphenyl)-methoxyphosphoryl]-2-iodothiophen-3-amine

C27H23INO3PS — CID 59481844

IUPAC5-[4-(1-benzofuran-2-yl)phenyl]-N-[(2,4-dimethylphenyl)-methoxyphosphoryl]-2-iodothiophen-3-amine
SMILESCOP(=O)(Nc1cc(-c2ccc(-c3cc4ccccc4o3)cc2)sc1I)c1ccc(C)cc1C
InChIInChI=1S/C27H23INO3PS/c1-17-8-13-25(18(2)14-17)33(30,31-3)29-22-16-26(34-27(22)28)20-11-9-19(10-12-20)24-15-21-6-4-5-7-23(21)32-24/h4-16H,1-3H3,(H,29,30)
InChIKeyZZQKLOTXQASCLM-UHFFFAOYSA-N
MW599.43 g/mol
LogP8.63
Rot. Bonds6

About 5-[4-(1-benzofuran-2-yl)phenyl]-N-[(2,4-dimethylphenyl)-methoxyphosphoryl]-2-iodothiophen-3-amine

5-[4-(1-benzofuran-2-yl)phenyl]-N-[(2,4-dimethylphenyl)-methoxyphosphoryl]-2-iodothiophen-3-amine (PubChem CID 59481844) has the molecular formula C27H23INO3PS and a molecular weight of 599.43 g/mol. Its IUPAC name is 5-[4-(1-benzofuran-2-yl)phenyl]-N-[(2,4-dimethylphenyl)-methoxyphosphoryl]-2-iodothiophen-3-amine.

Molecular Properties

Compound Name5-[4-(1-benzofuran-2-yl)phenyl]-N-[(2,4-dimethylphenyl)-methoxyphosphoryl]-2-iodothiophen-3-amine
PubChem CID59481844
Molecular FormulaC27H23INO3PS
Molecular Weight599.43 g/mol
Exact Mass599.02
IUPAC Name5-[4-(1-benzofuran-2-yl)phenyl]-N-[(2,4-dimethylphenyl)-methoxyphosphoryl]-2-iodothiophen-3-amine
SMILESCOP(=O)(Nc1cc(-c2ccc(-c3cc4ccccc4o3)cc2)sc1I)c1ccc(C)cc1C
InChIInChI=1S/C27H23INO3PS/c1-17-8-13-25(18(2)14-17)33(30,31-3)29-22-16-26(34-27(22)28)20-11-9-19(10-12-20)24-15-21-6-4-5-7-23(21)32-24/h4-16H,1-3H3,(H,29,30)
InChIKeyZZQKLOTXQASCLM-UHFFFAOYSA-N
XLogP8.63
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.43
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1-benzofuran-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid
CID 46899073
2-[4-(3-methylphenyl)phenyl]-1-benzofuran
CID 132966930
3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]thiophene-2-carboxylic acid
CID 59481605
methyl 2-[4-(1-benzothiophen-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylate
CID 46899323
2-(4-methoxyphenyl)-1-benzofuran
CID 10727834
3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
CID 59481794
3-[[(2,4-dichlorophenyl)-methoxyphosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
CID 59481613
2-[4-(4-methoxyphenyl)phenyl]-1-benzofuran
CID 141017099
5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[[hydroxy-(2-iodo-4-methylphenyl)phosphoryl]amino]thiophene-2-carboxylic acid
CID 70853853
6-methyl-2-(4-phenylphenyl)-1-benzofuran
CID 21446826
4-(1-benzofuran-2-yl)-N-ethylaniline
CID 54143610
5-(1-benzofuran-2-yl)-2-methylbenzenethiol
CID 71213605

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-benzofuran-2-yl)phenyl]-N-[(2,4-dimethylphenyl)-methoxyphosphoryl]-2-iodothiophen-3-amine?
The IUPAC name of 5-[4-(1-benzofuran-2-yl)phenyl]-N-[(2,4-dimethylphenyl)-methoxyphosphoryl]-2-iodothiophen-3-amine (CID 59481844) is 5-[4-(1-benzofuran-2-yl)phenyl]-N-[(2,4-dimethylphenyl)-methoxyphosphoryl]-2-iodothiophen-3-amine.
What is the SMILES notation for 5-[4-(1-benzofuran-2-yl)phenyl]-N-[(2,4-dimethylphenyl)-methoxyphosphoryl]-2-iodothiophen-3-amine?
The canonical SMILES for 5-[4-(1-benzofuran-2-yl)phenyl]-N-[(2,4-dimethylphenyl)-methoxyphosphoryl]-2-iodothiophen-3-amine is COP(=O)(Nc1cc(-c2ccc(-c3cc4ccccc4o3)cc2)sc1I)c1ccc(C)cc1C.
What is the InChIKey of 5-[4-(1-benzofuran-2-yl)phenyl]-N-[(2,4-dimethylphenyl)-methoxyphosphoryl]-2-iodothiophen-3-amine?
The InChIKey is ZZQKLOTXQASCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23INO3PS/c1-17-8-13-25(18(2)14-17)33(30,31-3)29-22-16-26(34-27(22)28)20-11-9-19(10-12-20)24-15-21-6-4-5-7-23(21)32-24/h4-16H,1-3H3,(H,29,30).
What are the key properties of 5-[4-(1-benzofuran-2-yl)phenyl]-N-[(2,4-dimethylphenyl)-methoxyphosphoryl]-2-iodothiophen-3-amine?
5-[4-(1-benzofuran-2-yl)phenyl]-N-[(2,4-dimethylphenyl)-methoxyphosphoryl]-2-iodothiophen-3-amine has a molecular weight of 599.43 g/mol, XLogP of 8.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-benzofuran-2-yl)phenyl]-N-[(2,4-dimethylphenyl)-methoxyphosphoryl]-2-iodothiophen-3-amine is sourced from PubChem (CID 59481844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).