methyl 2-[4-(thiophene-2-carbonylamino)butanoylamino]benzoate

C17H18N2O4S — CID 39753213

IUPACmethyl 2-[4-(thiophene-2-carbonylamino)butanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCCNC(=O)c1cccs1
InChIInChI=1S/C17H18N2O4S/c1-23-17(22)12-6-2-3-7-13(12)19-15(20)9-4-10-18-16(21)14-8-5-11-24-14/h2-3,5-8,11H,4,9-10H2,1H3,(H,18,21)(H,19,20)
InChIKeyQENYULZQIMRJCK-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.68
Rot. Bonds7

About methyl 2-[4-(thiophene-2-carbonylamino)butanoylamino]benzoate

methyl 2-[4-(thiophene-2-carbonylamino)butanoylamino]benzoate (PubChem CID 39753213) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is methyl 2-[4-(thiophene-2-carbonylamino)butanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-(thiophene-2-carbonylamino)butanoylamino]benzoate
PubChem CID39753213
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Namemethyl 2-[4-(thiophene-2-carbonylamino)butanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCCNC(=O)c1cccs1
InChIInChI=1S/C17H18N2O4S/c1-23-17(22)12-6-2-3-7-13(12)19-15(20)9-4-10-18-16(21)14-8-5-11-24-14/h2-3,5-8,11H,4,9-10H2,1H3,(H,18,21)(H,19,20)
InChIKeyQENYULZQIMRJCK-UHFFFAOYSA-N
XLogP2.68
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-chloro-2,5-dimethoxyanilino)-4-oxobutyl]thiophene-2-carboxamide
CID 29168982
methyl 4-(thiophene-2-carbonylamino)butanoate
CID 60645503
methyl 4,5-dimethyl-2-[4-(thiophene-2-carbonylamino)butanoylamino]thiophene-3-carboxylate
CID 51182401
N-[4-(4-chloro-2-methoxy-5-methylanilino)-4-oxobutyl]thiophene-2-carboxamide
CID 30951780
ethyl 2-[(5-oxo-5-thiophen-2-ylpentanoyl)amino]benzoate
CID 31782399
N-[4-[2-(azepan-1-yl)anilino]-4-oxobutyl]thiophene-2-carboxamide
CID 24660506
N,N'-bis[2-(3-methoxypropylcarbamoyl)phenyl]hexanediamide
CID 17148582
methyl 2-(7-aminoheptanoylamino)benzoate
CID 43579295
N-[4-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)anilino]-4-oxobutyl]thiophene-2-carboxamide
CID 55765362
methyl 2-[4-(thiophene-2-carbonylamino)butanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 55697892
N-[4-(1-methoxypropan-2-ylamino)-4-oxobutyl]thiophene-2-carboxamide
CID 51180809
4-(thiophene-2-carbonylamino)butanoic acid
CID 3149370

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(thiophene-2-carbonylamino)butanoylamino]benzoate?
The IUPAC name of methyl 2-[4-(thiophene-2-carbonylamino)butanoylamino]benzoate (CID 39753213) is methyl 2-[4-(thiophene-2-carbonylamino)butanoylamino]benzoate.
What is the SMILES notation for methyl 2-[4-(thiophene-2-carbonylamino)butanoylamino]benzoate?
The canonical SMILES for methyl 2-[4-(thiophene-2-carbonylamino)butanoylamino]benzoate is COC(=O)c1ccccc1NC(=O)CCCNC(=O)c1cccs1.
What is the InChIKey of methyl 2-[4-(thiophene-2-carbonylamino)butanoylamino]benzoate?
The InChIKey is QENYULZQIMRJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-23-17(22)12-6-2-3-7-13(12)19-15(20)9-4-10-18-16(21)14-8-5-11-24-14/h2-3,5-8,11H,4,9-10H2,1H3,(H,18,21)(H,19,20).
What are the key properties of methyl 2-[4-(thiophene-2-carbonylamino)butanoylamino]benzoate?
methyl 2-[4-(thiophene-2-carbonylamino)butanoylamino]benzoate has a molecular weight of 346.41 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(thiophene-2-carbonylamino)butanoylamino]benzoate is sourced from PubChem (CID 39753213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).