methyl 3-[(4-chloro-2-fluorobenzoyl)-(oxolan-3-yl)amino]-5-iodothiophene-2-carboxylate

C17H14ClFINO4S — CID 69164995

IUPACmethyl 3-[(4-chloro-2-fluorobenzoyl)-(oxolan-3-yl)amino]-5-iodothiophene-2-carboxylate
SMILESCOC(=O)c1sc(I)cc1N(C(=O)c1ccc(Cl)cc1F)C1CCOC1
InChIInChI=1S/C17H14ClFINO4S/c1-24-17(23)15-13(7-14(20)26-15)21(10-4-5-25-8-10)16(22)11-3-2-9(18)6-12(11)19/h2-3,6-7,10H,4-5,8H2,1H3
InChIKeyFOWXIYKRFSNUQA-UHFFFAOYSA-N
MW509.72 g/mol
LogP4.37
Rot. Bonds4

About methyl 3-[(4-chloro-2-fluorobenzoyl)-(oxolan-3-yl)amino]-5-iodothiophene-2-carboxylate

methyl 3-[(4-chloro-2-fluorobenzoyl)-(oxolan-3-yl)amino]-5-iodothiophene-2-carboxylate (PubChem CID 69164995) has the molecular formula C17H14ClFINO4S and a molecular weight of 509.72 g/mol. Its IUPAC name is methyl 3-[(4-chloro-2-fluorobenzoyl)-(oxolan-3-yl)amino]-5-iodothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-chloro-2-fluorobenzoyl)-(oxolan-3-yl)amino]-5-iodothiophene-2-carboxylate
PubChem CID69164995
Molecular FormulaC17H14ClFINO4S
Molecular Weight509.72 g/mol
Exact Mass508.94
IUPAC Namemethyl 3-[(4-chloro-2-fluorobenzoyl)-(oxolan-3-yl)amino]-5-iodothiophene-2-carboxylate
SMILESCOC(=O)c1sc(I)cc1N(C(=O)c1ccc(Cl)cc1F)C1CCOC1
InChIInChI=1S/C17H14ClFINO4S/c1-24-17(23)15-13(7-14(20)26-15)21(10-4-5-25-8-10)16(22)11-3-2-9(18)6-12(11)19/h2-3,6-7,10H,4-5,8H2,1H3
InChIKeyFOWXIYKRFSNUQA-UHFFFAOYSA-N
XLogP4.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.72
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-methyl-3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]thiophene-2-carboxylate
CID 143623847
2-fluoro-4-hydroxy-N-methyl-N-(oxolan-3-yl)benzamide
CID 104929947
2-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]acetic acid
CID 119211140
4-chloro-N-cycloheptyl-2-fluoro-N-methylbenzamide
CID 112805278
2-fluoro-4-methoxy-N-(oxolan-3-ylmethyl)benzamide
CID 113222377
2-fluoro-N-methyl-N-(oxolan-3-yl)-4-sulfamoylbenzamide
CID 82749561
methyl 5-iodo-3-[[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-[(3S)-3-methyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]thiophene-2-carboxylate
CID 126699749
4-chloro-N-[(3S,4R)-3-hydroxyoxan-4-yl]-2-methoxybenzamide
CID 91777707
methyl 2-[(4-chloro-2-fluorobenzoyl)-methylamino]acetate
CID 43408243
1-(4-chlorophenyl)-2-[methyl(oxolan-3-yl)amino]propan-1-one
CID 82742632
4-chloro-2-hydroxy-N-(oxan-4-ylmethyl)benzamide
CID 62328293
methyl 3-[(2,4-dichlorobenzoyl)-[(3S)-1-methyl-2-oxoazepan-3-yl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
CID 86690671

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-chloro-2-fluorobenzoyl)-(oxolan-3-yl)amino]-5-iodothiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-chloro-2-fluorobenzoyl)-(oxolan-3-yl)amino]-5-iodothiophene-2-carboxylate (CID 69164995) is methyl 3-[(4-chloro-2-fluorobenzoyl)-(oxolan-3-yl)amino]-5-iodothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-chloro-2-fluorobenzoyl)-(oxolan-3-yl)amino]-5-iodothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-chloro-2-fluorobenzoyl)-(oxolan-3-yl)amino]-5-iodothiophene-2-carboxylate is COC(=O)c1sc(I)cc1N(C(=O)c1ccc(Cl)cc1F)C1CCOC1.
What is the InChIKey of methyl 3-[(4-chloro-2-fluorobenzoyl)-(oxolan-3-yl)amino]-5-iodothiophene-2-carboxylate?
The InChIKey is FOWXIYKRFSNUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFINO4S/c1-24-17(23)15-13(7-14(20)26-15)21(10-4-5-25-8-10)16(22)11-3-2-9(18)6-12(11)19/h2-3,6-7,10H,4-5,8H2,1H3.
What are the key properties of methyl 3-[(4-chloro-2-fluorobenzoyl)-(oxolan-3-yl)amino]-5-iodothiophene-2-carboxylate?
methyl 3-[(4-chloro-2-fluorobenzoyl)-(oxolan-3-yl)amino]-5-iodothiophene-2-carboxylate has a molecular weight of 509.72 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-chloro-2-fluorobenzoyl)-(oxolan-3-yl)amino]-5-iodothiophene-2-carboxylate is sourced from PubChem (CID 69164995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).