(3-fluorophenyl)methyl 4-(thiophene-2-carbonylamino)butanoate

C16H16FNO3S — CID 86977749

IUPAC(3-fluorophenyl)methyl 4-(thiophene-2-carbonylamino)butanoate
SMILESO=C(CCCNC(=O)c1cccs1)OCc1cccc(F)c1
InChIInChI=1S/C16H16FNO3S/c17-13-5-1-4-12(10-13)11-21-15(19)7-2-8-18-16(20)14-6-3-9-22-14/h1,3-6,9-10H,2,7-8,11H2,(H,18,20)
InChIKeyKTHAVICMLKNRHF-UHFFFAOYSA-N
MW321.37 g/mol
LogP3.14
Rot. Bonds7

About (3-fluorophenyl)methyl 4-(thiophene-2-carbonylamino)butanoate

(3-fluorophenyl)methyl 4-(thiophene-2-carbonylamino)butanoate (PubChem CID 86977749) has the molecular formula C16H16FNO3S and a molecular weight of 321.37 g/mol. Its IUPAC name is (3-fluorophenyl)methyl 4-(thiophene-2-carbonylamino)butanoate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl 4-(thiophene-2-carbonylamino)butanoate
PubChem CID86977749
Molecular FormulaC16H16FNO3S
Molecular Weight321.37 g/mol
Exact Mass321.08
IUPAC Name(3-fluorophenyl)methyl 4-(thiophene-2-carbonylamino)butanoate
SMILESO=C(CCCNC(=O)c1cccs1)OCc1cccc(F)c1
InChIInChI=1S/C16H16FNO3S/c17-13-5-1-4-12(10-13)11-21-15(19)7-2-8-18-16(20)14-6-3-9-22-14/h1,3-6,9-10H,2,7-8,11H2,(H,18,20)
InChIKeyKTHAVICMLKNRHF-UHFFFAOYSA-N
XLogP3.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.14
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

methyl 4-(thiophene-2-carbonylamino)butanoate
CID 60645503
N-[3-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111876536
N-[3-[3-[(3-fluorophenoxy)methyl]anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 38614236
N-[2-(3,5-difluorophenyl)ethyl]thiophene-2-carboxamide
CID 62295549
4-(thiophene-2-carbonylamino)butanoic acid
CID 3149370
N-[3-(3-fluoroanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 17499765
methyl 3-[[2-(thiophene-2-carbonylamino)acetyl]oxymethyl]benzoate
CID 957235
(3-cyanophenyl)methyl 2-(thiophene-2-carbonylamino)acetate
CID 7807944
(4-fluorophenyl)methyl 2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetate
CID 3158551
N-[2-[4-[3-[(3-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]ethyl]thiophene-2-carboxamide
CID 139793542
butyl 3-(thiophene-2-carbonylamino)propanoate
CID 91704806
N-[2-[(2,4-difluorobenzoyl)amino]ethyl]thiophene-2-carboxamide
CID 108573971

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl 4-(thiophene-2-carbonylamino)butanoate?
The IUPAC name of (3-fluorophenyl)methyl 4-(thiophene-2-carbonylamino)butanoate (CID 86977749) is (3-fluorophenyl)methyl 4-(thiophene-2-carbonylamino)butanoate.
What is the SMILES notation for (3-fluorophenyl)methyl 4-(thiophene-2-carbonylamino)butanoate?
The canonical SMILES for (3-fluorophenyl)methyl 4-(thiophene-2-carbonylamino)butanoate is O=C(CCCNC(=O)c1cccs1)OCc1cccc(F)c1.
What is the InChIKey of (3-fluorophenyl)methyl 4-(thiophene-2-carbonylamino)butanoate?
The InChIKey is KTHAVICMLKNRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3S/c17-13-5-1-4-12(10-13)11-21-15(19)7-2-8-18-16(20)14-6-3-9-22-14/h1,3-6,9-10H,2,7-8,11H2,(H,18,20).
What are the key properties of (3-fluorophenyl)methyl 4-(thiophene-2-carbonylamino)butanoate?
(3-fluorophenyl)methyl 4-(thiophene-2-carbonylamino)butanoate has a molecular weight of 321.37 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl 4-(thiophene-2-carbonylamino)butanoate is sourced from PubChem (CID 86977749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).