(3-fluoro-4-methoxyphenyl)methyl 4-(thiophene-3-carbonylamino)butanoate

C17H18FNO4S — CID 55375350

IUPAC(3-fluoro-4-methoxyphenyl)methyl 4-(thiophene-3-carbonylamino)butanoate
SMILESCOc1ccc(COC(=O)CCCNC(=O)c2ccsc2)cc1F
InChIInChI=1S/C17H18FNO4S/c1-22-15-5-4-12(9-14(15)18)10-23-16(20)3-2-7-19-17(21)13-6-8-24-11-13/h4-6,8-9,11H,2-3,7,10H2,1H3,(H,19,21)
InChIKeyGXDIUGWHCVGTQL-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.15
Rot. Bonds8

About (3-fluoro-4-methoxyphenyl)methyl 4-(thiophene-3-carbonylamino)butanoate

(3-fluoro-4-methoxyphenyl)methyl 4-(thiophene-3-carbonylamino)butanoate (PubChem CID 55375350) has the molecular formula C17H18FNO4S and a molecular weight of 351.40 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)methyl 4-(thiophene-3-carbonylamino)butanoate.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)methyl 4-(thiophene-3-carbonylamino)butanoate
PubChem CID55375350
Molecular FormulaC17H18FNO4S
Molecular Weight351.40 g/mol
Exact Mass351.09
IUPAC Name(3-fluoro-4-methoxyphenyl)methyl 4-(thiophene-3-carbonylamino)butanoate
SMILESCOc1ccc(COC(=O)CCCNC(=O)c2ccsc2)cc1F
InChIInChI=1S/C17H18FNO4S/c1-22-15-5-4-12(9-14(15)18)10-23-16(20)3-2-7-19-17(21)13-6-8-24-11-13/h4-6,8-9,11H,2-3,7,10H2,1H3,(H,19,21)
InChIKeyGXDIUGWHCVGTQL-UHFFFAOYSA-N
XLogP3.15
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,4-difluorophenyl)methyl 4-(thiophene-3-carbonylamino)butanoate
CID 166217693
N-[4-(2-methoxy-5-methylanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 17498578
(3-fluoro-4-methoxyphenyl)methyl 2-aminoacetate
CID 94256668
2-methoxyethyl 3-(thiophene-3-carbonylamino)propanoate
CID 86913899
N-[4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 39958882
N-(4-bromobutyl)-3-fluoro-4-methoxybenzamide
CID 106845988
N-[4-[(4-fluorophenyl)methylamino]-4-oxobutyl]thiophene-3-carboxamide
CID 27256783
(4-nitrophenyl)methyl 3-(thiophene-3-carbonylamino)propanoate
CID 39954497
N-[4-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]-4-oxobutyl]thiophene-3-carboxamide
CID 32623799
(3-fluoro-4-methoxyphenyl)methyl 3,5-dimethoxybenzoate
CID 2629800
2-(3-fluoro-4-methoxyphenyl)-N-(3-methoxypropyl)acetamide
CID 110766984
N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-3,5-dimethoxybenzamide
CID 110787525

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 4-(thiophene-3-carbonylamino)butanoate?
The IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 4-(thiophene-3-carbonylamino)butanoate (CID 55375350) is (3-fluoro-4-methoxyphenyl)methyl 4-(thiophene-3-carbonylamino)butanoate.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)methyl 4-(thiophene-3-carbonylamino)butanoate?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)methyl 4-(thiophene-3-carbonylamino)butanoate is COc1ccc(COC(=O)CCCNC(=O)c2ccsc2)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)methyl 4-(thiophene-3-carbonylamino)butanoate?
The InChIKey is GXDIUGWHCVGTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4S/c1-22-15-5-4-12(9-14(15)18)10-23-16(20)3-2-7-19-17(21)13-6-8-24-11-13/h4-6,8-9,11H,2-3,7,10H2,1H3,(H,19,21).
What are the key properties of (3-fluoro-4-methoxyphenyl)methyl 4-(thiophene-3-carbonylamino)butanoate?
(3-fluoro-4-methoxyphenyl)methyl 4-(thiophene-3-carbonylamino)butanoate has a molecular weight of 351.40 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)methyl 4-(thiophene-3-carbonylamino)butanoate is sourced from PubChem (CID 55375350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).