(2,4-difluorophenyl)methyl 4-(thiophene-3-carbonylamino)butanoate

C16H15F2NO3S — CID 166217693

IUPAC(2,4-difluorophenyl)methyl 4-(thiophene-3-carbonylamino)butanoate
SMILESO=C(CCCNC(=O)c1ccsc1)OCc1ccc(F)cc1F
InChIInChI=1S/C16H15F2NO3S/c17-13-4-3-11(14(18)8-13)9-22-15(20)2-1-6-19-16(21)12-5-7-23-10-12/h3-5,7-8,10H,1-2,6,9H2,(H,19,21)
InChIKeyDQQBNXNBFVRCGV-UHFFFAOYSA-N
MW339.36 g/mol
LogP3.28
Rot. Bonds7

About (2,4-difluorophenyl)methyl 4-(thiophene-3-carbonylamino)butanoate

(2,4-difluorophenyl)methyl 4-(thiophene-3-carbonylamino)butanoate (PubChem CID 166217693) has the molecular formula C16H15F2NO3S and a molecular weight of 339.36 g/mol. Its IUPAC name is (2,4-difluorophenyl)methyl 4-(thiophene-3-carbonylamino)butanoate.

Molecular Properties

Compound Name(2,4-difluorophenyl)methyl 4-(thiophene-3-carbonylamino)butanoate
PubChem CID166217693
Molecular FormulaC16H15F2NO3S
Molecular Weight339.36 g/mol
Exact Mass339.07
IUPAC Name(2,4-difluorophenyl)methyl 4-(thiophene-3-carbonylamino)butanoate
SMILESO=C(CCCNC(=O)c1ccsc1)OCc1ccc(F)cc1F
InChIInChI=1S/C16H15F2NO3S/c17-13-4-3-11(14(18)8-13)9-22-15(20)2-1-6-19-16(21)12-5-7-23-10-12/h3-5,7-8,10H,1-2,6,9H2,(H,19,21)
InChIKeyDQQBNXNBFVRCGV-UHFFFAOYSA-N
XLogP3.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-fluoro-4-methoxyphenyl)methyl 4-(thiophene-3-carbonylamino)butanoate
CID 55375350
N-[3-(2,4-difluoroanilino)-3-oxopropyl]thiophene-3-carboxamide
CID 17499617
N-[4-[(4-fluorophenyl)methylamino]-4-oxobutyl]thiophene-3-carboxamide
CID 27256783
4-[(2,4-difluorophenyl)methoxy]-4-oxobutanoic acid
CID 2843712
N-[4-(2,6-difluoroanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 51191676
(2-ethoxyphenyl)methyl 3-(thiophene-3-carbonylamino)propanoate
CID 46816863
N-[2-(thiophene-3-carbonylamino)ethyl]thiophene-3-carboxamide
CID 101004058
2-methoxyethyl 3-(thiophene-3-carbonylamino)propanoate
CID 86913899
cyclohex-3-en-1-ylmethyl 4-(thiophene-3-carbonylamino)butanoate
CID 78802061
(4-acetamidophenyl) 4-(thiophene-3-carbonylamino)butanoate
CID 46552232
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate
CID 30406194
N-[4-[2-[2-(4-chlorophenyl)acetyl]hydrazinyl]-4-oxobutyl]thiophene-3-carboxamide
CID 34573533

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)methyl 4-(thiophene-3-carbonylamino)butanoate?
The IUPAC name of (2,4-difluorophenyl)methyl 4-(thiophene-3-carbonylamino)butanoate (CID 166217693) is (2,4-difluorophenyl)methyl 4-(thiophene-3-carbonylamino)butanoate.
What is the SMILES notation for (2,4-difluorophenyl)methyl 4-(thiophene-3-carbonylamino)butanoate?
The canonical SMILES for (2,4-difluorophenyl)methyl 4-(thiophene-3-carbonylamino)butanoate is O=C(CCCNC(=O)c1ccsc1)OCc1ccc(F)cc1F.
What is the InChIKey of (2,4-difluorophenyl)methyl 4-(thiophene-3-carbonylamino)butanoate?
The InChIKey is DQQBNXNBFVRCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO3S/c17-13-4-3-11(14(18)8-13)9-22-15(20)2-1-6-19-16(21)12-5-7-23-10-12/h3-5,7-8,10H,1-2,6,9H2,(H,19,21).
What are the key properties of (2,4-difluorophenyl)methyl 4-(thiophene-3-carbonylamino)butanoate?
(2,4-difluorophenyl)methyl 4-(thiophene-3-carbonylamino)butanoate has a molecular weight of 339.36 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)methyl 4-(thiophene-3-carbonylamino)butanoate is sourced from PubChem (CID 166217693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).