methyl 3-[[(2,4-dichlorophenyl)-ethoxyphosphoryl]amino]-5-iodothiophene-2-carboxylate

C14H13Cl2INO4PS — CID 59481775

IUPACmethyl 3-[[(2,4-dichlorophenyl)-ethoxyphosphoryl]amino]-5-iodothiophene-2-carboxylate
SMILESCCOP(=O)(Nc1cc(I)sc1C(=O)OC)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H13Cl2INO4PS/c1-3-22-23(20,11-5-4-8(15)6-9(11)16)18-10-7-12(17)24-13(10)14(19)21-2/h4-7H,3H2,1-2H3,(H,18,20)
InChIKeyNVPVTQSIAKSTNP-UHFFFAOYSA-N
MW520.11 g/mol
LogP5.41
Rot. Bonds6

About methyl 3-[[(2,4-dichlorophenyl)-ethoxyphosphoryl]amino]-5-iodothiophene-2-carboxylate

methyl 3-[[(2,4-dichlorophenyl)-ethoxyphosphoryl]amino]-5-iodothiophene-2-carboxylate (PubChem CID 59481775) has the molecular formula C14H13Cl2INO4PS and a molecular weight of 520.11 g/mol. Its IUPAC name is methyl 3-[[(2,4-dichlorophenyl)-ethoxyphosphoryl]amino]-5-iodothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(2,4-dichlorophenyl)-ethoxyphosphoryl]amino]-5-iodothiophene-2-carboxylate
PubChem CID59481775
Molecular FormulaC14H13Cl2INO4PS
Molecular Weight520.11 g/mol
Exact Mass518.87
IUPAC Namemethyl 3-[[(2,4-dichlorophenyl)-ethoxyphosphoryl]amino]-5-iodothiophene-2-carboxylate
SMILESCCOP(=O)(Nc1cc(I)sc1C(=O)OC)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H13Cl2INO4PS/c1-3-22-23(20,11-5-4-8(15)6-9(11)16)18-10-7-12(17)24-13(10)14(19)21-2/h4-7H,3H2,1-2H3,(H,18,20)
InChIKeyNVPVTQSIAKSTNP-UHFFFAOYSA-N
XLogP5.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.11
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dichlorophenyl)-ethoxyphosphinic acid
CID 165355272
methyl 2-(2,5-dichloroanilino)-4-(2-methoxyethyl)-1,3-thiazole-5-carboxylate
CID 58496129
methyl 4-bromo-5-(2,4-dichlorophenyl)-3-methoxythiophene-2-carboxylate
CID 67502528
methyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-(propanoylamino)thiophene-3-carboxylate
CID 17064254
methyl 3-amino-5-phenylthiophene-2-carboxylate;methyl 3-[(2,4-dichlorobenzoyl)amino]-5-phenylthiophene-2-carboxylate
CID 157100937
methyl 6-chloro-2-(2,4-dichlorophenyl)thieno[3,2-b]furan-5-carboxylate
CID 132590869
methyl 3-[(5-chloro-2-hydroxybenzoyl)amino]thiophene-2-carboxylate
CID 28881765
methyl 2-[(2,5-dichlorobenzoyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1220617
2,4-dichloro-N-(5-chloro-2-ethoxyphenyl)benzamide
CID 4779142
ethyl 2-(4-chloro-2-iodoanilino)butanoate
CID 107634979
methyl 5-[(2-chlorophenyl)carbamoyl]-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 3141663
2,4-dichloro-1-[chloro(ethoxy)phosphoryl]oxybenzene
CID 13392474

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2,4-dichlorophenyl)-ethoxyphosphoryl]amino]-5-iodothiophene-2-carboxylate?
The IUPAC name of methyl 3-[[(2,4-dichlorophenyl)-ethoxyphosphoryl]amino]-5-iodothiophene-2-carboxylate (CID 59481775) is methyl 3-[[(2,4-dichlorophenyl)-ethoxyphosphoryl]amino]-5-iodothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[(2,4-dichlorophenyl)-ethoxyphosphoryl]amino]-5-iodothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[(2,4-dichlorophenyl)-ethoxyphosphoryl]amino]-5-iodothiophene-2-carboxylate is CCOP(=O)(Nc1cc(I)sc1C(=O)OC)c1ccc(Cl)cc1Cl.
What is the InChIKey of methyl 3-[[(2,4-dichlorophenyl)-ethoxyphosphoryl]amino]-5-iodothiophene-2-carboxylate?
The InChIKey is NVPVTQSIAKSTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2INO4PS/c1-3-22-23(20,11-5-4-8(15)6-9(11)16)18-10-7-12(17)24-13(10)14(19)21-2/h4-7H,3H2,1-2H3,(H,18,20).
What are the key properties of methyl 3-[[(2,4-dichlorophenyl)-ethoxyphosphoryl]amino]-5-iodothiophene-2-carboxylate?
methyl 3-[[(2,4-dichlorophenyl)-ethoxyphosphoryl]amino]-5-iodothiophene-2-carboxylate has a molecular weight of 520.11 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2,4-dichlorophenyl)-ethoxyphosphoryl]amino]-5-iodothiophene-2-carboxylate is sourced from PubChem (CID 59481775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).