prop-2-ynyl 4-(thiophene-2-carbonylamino)benzoate

C15H11NO3S — CID 47110953

IUPACprop-2-ynyl 4-(thiophene-2-carbonylamino)benzoate
SMILESC#CCOC(=O)c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C15H11NO3S/c1-2-9-19-15(18)11-5-7-12(8-6-11)16-14(17)13-4-3-10-20-13/h1,3-8,10H,9H2,(H,16,17)
InChIKeyNGCMVVXRRFQROR-UHFFFAOYSA-N
MW285.32 g/mol
LogP2.79
Rot. Bonds4

About prop-2-ynyl 4-(thiophene-2-carbonylamino)benzoate

prop-2-ynyl 4-(thiophene-2-carbonylamino)benzoate (PubChem CID 47110953) has the molecular formula C15H11NO3S and a molecular weight of 285.32 g/mol. Its IUPAC name is prop-2-ynyl 4-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Nameprop-2-ynyl 4-(thiophene-2-carbonylamino)benzoate
PubChem CID47110953
Molecular FormulaC15H11NO3S
Molecular Weight285.32 g/mol
Exact Mass285.05
IUPAC Nameprop-2-ynyl 4-(thiophene-2-carbonylamino)benzoate
SMILESC#CCOC(=O)c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C15H11NO3S/c1-2-9-19-15(18)11-5-7-12(8-6-11)16-14(17)13-4-3-10-20-13/h1,3-8,10H,9H2,(H,16,17)
InChIKeyNGCMVVXRRFQROR-UHFFFAOYSA-N
XLogP2.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze prop-2-ynyl 4-(thiophene-2-carbonylamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylprop-2-enyl 4-(thiophene-2-carbonylamino)benzoate
CID 18122532
[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
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
N-(4-acetylphenyl)thiophene-2-carboxamide
CID 573780
N-[4-[(thiophene-2-carbonylamino)carbamoyl]phenyl]thiophene-2-carboxamide
CID 1117998
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 30118810
N-[4-[4-(thiophene-2-carbonylamino)anilino]phenyl]thiophene-2-carboxamide
CID 67687159
[4-(thiophene-2-carbonylamino)phenyl] 4-ethoxybenzoate
CID 34736693

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 4-(thiophene-2-carbonylamino)benzoate?
The IUPAC name of prop-2-ynyl 4-(thiophene-2-carbonylamino)benzoate (CID 47110953) is prop-2-ynyl 4-(thiophene-2-carbonylamino)benzoate.
What is the SMILES notation for prop-2-ynyl 4-(thiophene-2-carbonylamino)benzoate?
The canonical SMILES for prop-2-ynyl 4-(thiophene-2-carbonylamino)benzoate is C#CCOC(=O)c1ccc(NC(=O)c2cccs2)cc1.
What is the InChIKey of prop-2-ynyl 4-(thiophene-2-carbonylamino)benzoate?
The InChIKey is NGCMVVXRRFQROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3S/c1-2-9-19-15(18)11-5-7-12(8-6-11)16-14(17)13-4-3-10-20-13/h1,3-8,10H,9H2,(H,16,17).
What are the key properties of prop-2-ynyl 4-(thiophene-2-carbonylamino)benzoate?
prop-2-ynyl 4-(thiophene-2-carbonylamino)benzoate has a molecular weight of 285.32 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 4-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 47110953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).