2-methylprop-2-enyl 4-(thiophene-2-carbonylamino)benzoate

C16H15NO3S — CID 18122532

IUPAC2-methylprop-2-enyl 4-(thiophene-2-carbonylamino)benzoate
SMILESC=C(C)COC(=O)c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C16H15NO3S/c1-11(2)10-20-16(19)12-5-7-13(8-6-12)17-15(18)14-4-3-9-21-14/h3-9H,1,10H2,2H3,(H,17,18)
InChIKeyZZWNCJUBDMBLBX-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.73
Rot. Bonds5

About 2-methylprop-2-enyl 4-(thiophene-2-carbonylamino)benzoate

2-methylprop-2-enyl 4-(thiophene-2-carbonylamino)benzoate (PubChem CID 18122532) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-methylprop-2-enyl 4-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Name2-methylprop-2-enyl 4-(thiophene-2-carbonylamino)benzoate
PubChem CID18122532
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name2-methylprop-2-enyl 4-(thiophene-2-carbonylamino)benzoate
SMILESC=C(C)COC(=O)c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C16H15NO3S/c1-11(2)10-20-16(19)12-5-7-13(8-6-12)17-15(18)14-4-3-9-21-14/h3-9H,1,10H2,2H3,(H,17,18)
InChIKeyZZWNCJUBDMBLBX-UHFFFAOYSA-N
XLogP3.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 46815212
2-acetamidoethyl 4-(thiophene-2-carbonylamino)benzoate
CID 9441875
[2-(4-bromophenyl)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 43029130
prop-2-ynyl 4-(thiophene-2-carbonylamino)benzoate
CID 47110953
N-(4-acetylphenyl)thiophene-2-carboxamide
CID 573780
propan-2-yl 4-(thiophene-2-carbonylamino)benzoate
CID 718334
2-(diethylamino)ethyl 4-(thiophene-2-carbonylamino)benzoate
CID 4164579
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 46815244
[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 18202688
ethyl 2-[[2-[4-(thiophene-2-carbonylamino)benzoyl]oxyacetyl]amino]benzoate
CID 43029129
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 30118695
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 46815364

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enyl 4-(thiophene-2-carbonylamino)benzoate?
The IUPAC name of 2-methylprop-2-enyl 4-(thiophene-2-carbonylamino)benzoate (CID 18122532) is 2-methylprop-2-enyl 4-(thiophene-2-carbonylamino)benzoate.
What is the SMILES notation for 2-methylprop-2-enyl 4-(thiophene-2-carbonylamino)benzoate?
The canonical SMILES for 2-methylprop-2-enyl 4-(thiophene-2-carbonylamino)benzoate is C=C(C)COC(=O)c1ccc(NC(=O)c2cccs2)cc1.
What is the InChIKey of 2-methylprop-2-enyl 4-(thiophene-2-carbonylamino)benzoate?
The InChIKey is ZZWNCJUBDMBLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-11(2)10-20-16(19)12-5-7-13(8-6-12)17-15(18)14-4-3-9-21-14/h3-9H,1,10H2,2H3,(H,17,18).
What are the key properties of 2-methylprop-2-enyl 4-(thiophene-2-carbonylamino)benzoate?
2-methylprop-2-enyl 4-(thiophene-2-carbonylamino)benzoate has a molecular weight of 301.37 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enyl 4-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 18122532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).