methyl 4-[(5-iodothiophene-3-carbonyl)amino]butanoate

C10H12INO3S — CID 78950176

IUPACmethyl 4-[(5-iodothiophene-3-carbonyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1csc(I)c1
InChIInChI=1S/C10H12INO3S/c1-15-9(13)3-2-4-12-10(14)7-5-8(11)16-6-7/h5-6H,2-4H2,1H3,(H,12,14)
InChIKeyKKFDENXSQWRSAS-UHFFFAOYSA-N
MW353.18 g/mol
LogP2.04
Rot. Bonds5

About methyl 4-[(5-iodothiophene-3-carbonyl)amino]butanoate

methyl 4-[(5-iodothiophene-3-carbonyl)amino]butanoate (PubChem CID 78950176) has the molecular formula C10H12INO3S and a molecular weight of 353.18 g/mol. Its IUPAC name is methyl 4-[(5-iodothiophene-3-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(5-iodothiophene-3-carbonyl)amino]butanoate
PubChem CID78950176
Molecular FormulaC10H12INO3S
Molecular Weight353.18 g/mol
Exact Mass352.96
IUPAC Namemethyl 4-[(5-iodothiophene-3-carbonyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1csc(I)c1
InChIInChI=1S/C10H12INO3S/c1-15-9(13)3-2-4-12-10(14)7-5-8(11)16-6-7/h5-6H,2-4H2,1H3,(H,12,14)
InChIKeyKKFDENXSQWRSAS-UHFFFAOYSA-N
XLogP2.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromopropyl)-5-iodothiophene-3-carboxamide
CID 79693807
N-(4-bromobutyl)-5-iodothiophene-3-carboxamide
CID 106845793
5-iodo-N-(3-methylsulfonylpropyl)thiophene-3-carboxamide
CID 78949717
methyl 6-[(5-bromothiophene-3-carbonyl)amino]hexanoate
CID 43423629
5-iodo-N-[3-(methylamino)-3-oxopropyl]thiophene-3-carboxamide
CID 78949941
5-iodo-N-[3-(2-methylpropoxy)propyl]thiophene-3-carboxamide
CID 78949637
methyl 4-benzamidobutanoate
CID 13197711
methyl 4-(thiophene-2-carbonylamino)butanoate
CID 60645503
(2S)-2-[(5-iodothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820298
N-(3-hydroxybutyl)-5-iodothiophene-3-carboxamide
CID 78995528
N-(3-chloro-4-methoxybutyl)-5-iodothiophene-3-carboxamide
CID 106244389
5-iodo-N-(2-oxopropyl)thiophene-3-carboxamide
CID 79692764

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-iodothiophene-3-carbonyl)amino]butanoate?
The IUPAC name of methyl 4-[(5-iodothiophene-3-carbonyl)amino]butanoate (CID 78950176) is methyl 4-[(5-iodothiophene-3-carbonyl)amino]butanoate.
What is the SMILES notation for methyl 4-[(5-iodothiophene-3-carbonyl)amino]butanoate?
The canonical SMILES for methyl 4-[(5-iodothiophene-3-carbonyl)amino]butanoate is COC(=O)CCCNC(=O)c1csc(I)c1.
What is the InChIKey of methyl 4-[(5-iodothiophene-3-carbonyl)amino]butanoate?
The InChIKey is KKFDENXSQWRSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12INO3S/c1-15-9(13)3-2-4-12-10(14)7-5-8(11)16-6-7/h5-6H,2-4H2,1H3,(H,12,14).
What are the key properties of methyl 4-[(5-iodothiophene-3-carbonyl)amino]butanoate?
methyl 4-[(5-iodothiophene-3-carbonyl)amino]butanoate has a molecular weight of 353.18 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-iodothiophene-3-carbonyl)amino]butanoate is sourced from PubChem (CID 78950176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).