methyl 2-[5-[(2-chloro-4-iodoanilino)methyl]thiophen-2-yl]acetate

C14H13ClINO2S — CID 82894492

IUPACmethyl 2-[5-[(2-chloro-4-iodoanilino)methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNc2ccc(I)cc2Cl)s1
InChIInChI=1S/C14H13ClINO2S/c1-19-14(18)7-10-3-4-11(20-10)8-17-13-5-2-9(16)6-12(13)15/h2-6,17H,7-8H2,1H3
InChIKeyHVGKAZLQSMWNEK-UHFFFAOYSA-N
MW421.69 g/mol
LogP4.33
Rot. Bonds5

About methyl 2-[5-[(2-chloro-4-iodoanilino)methyl]thiophen-2-yl]acetate

methyl 2-[5-[(2-chloro-4-iodoanilino)methyl]thiophen-2-yl]acetate (PubChem CID 82894492) has the molecular formula C14H13ClINO2S and a molecular weight of 421.69 g/mol. Its IUPAC name is methyl 2-[5-[(2-chloro-4-iodoanilino)methyl]thiophen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[(2-chloro-4-iodoanilino)methyl]thiophen-2-yl]acetate
PubChem CID82894492
Molecular FormulaC14H13ClINO2S
Molecular Weight421.69 g/mol
Exact Mass420.94
IUPAC Namemethyl 2-[5-[(2-chloro-4-iodoanilino)methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNc2ccc(I)cc2Cl)s1
InChIInChI=1S/C14H13ClINO2S/c1-19-14(18)7-10-3-4-11(20-10)8-17-13-5-2-9(16)6-12(13)15/h2-6,17H,7-8H2,1H3
InChIKeyHVGKAZLQSMWNEK-UHFFFAOYSA-N
XLogP4.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.69
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[5-[(4-chloro-2-fluoroanilino)methyl]thiophen-2-yl]acetate
CID 82894934
methyl 2-[5-[(2-chloro-5-methoxyanilino)methyl]thiophen-2-yl]acetate
CID 82887614
methyl 2-[5-[(3,4-dichloroanilino)methyl]thiophen-2-yl]acetate
CID 82894984
methyl 2-[5-[[(4-chloro-3-pyridinyl)amino]methyl]thiophen-2-yl]acetate
CID 83165921
methyl 2-[5-[(4-bromo-2,6-dichloroanilino)methyl]thiophen-2-yl]acetate
CID 82886699
methyl 2-[5-[[(2-chloro-3-pyridinyl)amino]methyl]thiophen-2-yl]acetate
CID 82894273
methyl 2-[5-[(2-fluoroanilino)methyl]thiophen-2-yl]acetate
CID 82894694
methyl 2-[5-[(2,3,5-trifluoroanilino)methyl]thiophen-2-yl]acetate
CID 82887799
2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]benzoic acid
CID 82886705
methyl 2-[5-[(5-bromo-2-methoxyanilino)methyl]thiophen-2-yl]acetate
CID 82887609
methyl 2-[5-[(4-cyano-2-fluoroanilino)methyl]thiophen-2-yl]acetate
CID 82886294
methyl 2-[5-[[2-(dimethylamino)anilino]methyl]thiophen-2-yl]acetate
CID 82887111

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(2-chloro-4-iodoanilino)methyl]thiophen-2-yl]acetate?
The IUPAC name of methyl 2-[5-[(2-chloro-4-iodoanilino)methyl]thiophen-2-yl]acetate (CID 82894492) is methyl 2-[5-[(2-chloro-4-iodoanilino)methyl]thiophen-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-[(2-chloro-4-iodoanilino)methyl]thiophen-2-yl]acetate?
The canonical SMILES for methyl 2-[5-[(2-chloro-4-iodoanilino)methyl]thiophen-2-yl]acetate is COC(=O)Cc1ccc(CNc2ccc(I)cc2Cl)s1.
What is the InChIKey of methyl 2-[5-[(2-chloro-4-iodoanilino)methyl]thiophen-2-yl]acetate?
The InChIKey is HVGKAZLQSMWNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClINO2S/c1-19-14(18)7-10-3-4-11(20-10)8-17-13-5-2-9(16)6-12(13)15/h2-6,17H,7-8H2,1H3.
What are the key properties of methyl 2-[5-[(2-chloro-4-iodoanilino)methyl]thiophen-2-yl]acetate?
methyl 2-[5-[(2-chloro-4-iodoanilino)methyl]thiophen-2-yl]acetate has a molecular weight of 421.69 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(2-chloro-4-iodoanilino)methyl]thiophen-2-yl]acetate is sourced from PubChem (CID 82894492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).