methyl 3-[2-(thiophene-2-carbonylamino)propanoylamino]benzoate

C16H16N2O4S — CID 134055695

IUPACmethyl 3-[2-(thiophene-2-carbonylamino)propanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C(C)NC(=O)c2cccs2)c1
InChIInChI=1S/C16H16N2O4S/c1-10(17-15(20)13-7-4-8-23-13)14(19)18-12-6-3-5-11(9-12)16(21)22-2/h3-10H,1-2H3,(H,17,20)(H,18,19)
InChIKeyOFMPNBCRROWYOO-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.29
Rot. Bonds5

About methyl 3-[2-(thiophene-2-carbonylamino)propanoylamino]benzoate

methyl 3-[2-(thiophene-2-carbonylamino)propanoylamino]benzoate (PubChem CID 134055695) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is methyl 3-[2-(thiophene-2-carbonylamino)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(thiophene-2-carbonylamino)propanoylamino]benzoate
PubChem CID134055695
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Namemethyl 3-[2-(thiophene-2-carbonylamino)propanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C(C)NC(=O)c2cccs2)c1
InChIInChI=1S/C16H16N2O4S/c1-10(17-15(20)13-7-4-8-23-13)14(19)18-12-6-3-5-11(9-12)16(21)22-2/h3-10H,1-2H3,(H,17,20)(H,18,19)
InChIKeyOFMPNBCRROWYOO-UHFFFAOYSA-N
XLogP2.29
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3-ethylanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 51299044
N-[1-(3-fluoroanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 46756514
N-(1-anilino-1-oxopropan-2-yl)thiophene-2-carboxamide
CID 42929942
N-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 51298996
N-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 46756495
[(2S)-1-amino-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate
CID 8597716
methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
CID 11110067
[2-[[(2S)-1-methoxypropan-2-yl]amino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 27044974
N-[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]thiophene-2-carboxamide
CID 42929714
N-[1-oxo-1-(3-pyrazin-2-yloxyanilino)propan-2-yl]thiophene-2-carboxamide
CID 46468453
methyl 2-(thiophene-2-carbonylamino)propanoate
CID 531387
N-[3-(1-methoxypropan-2-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 18161069

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(thiophene-2-carbonylamino)propanoylamino]benzoate?
The IUPAC name of methyl 3-[2-(thiophene-2-carbonylamino)propanoylamino]benzoate (CID 134055695) is methyl 3-[2-(thiophene-2-carbonylamino)propanoylamino]benzoate.
What is the SMILES notation for methyl 3-[2-(thiophene-2-carbonylamino)propanoylamino]benzoate?
The canonical SMILES for methyl 3-[2-(thiophene-2-carbonylamino)propanoylamino]benzoate is COC(=O)c1cccc(NC(=O)C(C)NC(=O)c2cccs2)c1.
What is the InChIKey of methyl 3-[2-(thiophene-2-carbonylamino)propanoylamino]benzoate?
The InChIKey is OFMPNBCRROWYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-10(17-15(20)13-7-4-8-23-13)14(19)18-12-6-3-5-11(9-12)16(21)22-2/h3-10H,1-2H3,(H,17,20)(H,18,19).
What are the key properties of methyl 3-[2-(thiophene-2-carbonylamino)propanoylamino]benzoate?
methyl 3-[2-(thiophene-2-carbonylamino)propanoylamino]benzoate has a molecular weight of 332.38 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(thiophene-2-carbonylamino)propanoylamino]benzoate is sourced from PubChem (CID 134055695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).