2-pyrrolidin-1-yl-5-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate

C18H17N2O3S- — CID 6929118

IUPAC2-pyrrolidin-1-yl-5-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate
SMILESO=C(/C=C/c1cccs1)Nc1ccc(N2CCCC2)c(C(=O)[O-])c1
InChIInChI=1S/C18H18N2O3S/c21-17(8-6-14-4-3-11-24-14)19-13-5-7-16(15(12-13)18(22)23)20-9-1-2-10-20/h3-8,11-12H,1-2,9-10H2,(H,19,21)(H,22,23)/p-1/b8-6+
InChIKeyGSRKALOFKGAFPZ-SOFGYWHQSA-M
MW341.41 g/mol
LogP2.36
Rot. Bonds5

About 2-pyrrolidin-1-yl-5-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate

2-pyrrolidin-1-yl-5-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate (PubChem CID 6929118) has the molecular formula C18H17N2O3S- and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-pyrrolidin-1-yl-5-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Name2-pyrrolidin-1-yl-5-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate
PubChem CID6929118
Molecular FormulaC18H17N2O3S-
Molecular Weight341.41 g/mol
Exact Mass341.10
IUPAC Name2-pyrrolidin-1-yl-5-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate
SMILESO=C(/C=C/c1cccs1)Nc1ccc(N2CCCC2)c(C(=O)[O-])c1
InChIInChI=1S/C18H18N2O3S/c21-17(8-6-14-4-3-11-24-14)19-13-5-7-16(15(12-13)18(22)23)20-9-1-2-10-20/h3-8,11-12H,1-2,9-10H2,(H,19,21)(H,22,23)/p-1/b8-6+
InChIKeyGSRKALOFKGAFPZ-SOFGYWHQSA-M
XLogP2.36
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(5-chloro-2-pyrrolidin-1-ylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 16546991
(E)-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-3-thiophen-2-ylprop-2-enamide
CID 27050693
(E)-N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-3-thiophen-2-ylprop-2-enamide
CID 122356561
N-naphthalen-2-yl-3-thiophen-2-ylprop-2-enamide
CID 3594199
3-phenyl-N-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
CID 1055016
N-(3-amino-4-fluorophenyl)-3-thiophen-2-ylprop-2-enamide
CID 76932979
(E)-N-(4-hydroxyphenyl)-3-thiophen-2-ylprop-2-enamide
CID 28739526
(Z)-N-[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl]-3-thiophen-2-ylprop-2-enamide
CID 97359213
(E)-N-(3-chlorophenyl)-3-thiophen-2-ylprop-2-enamide
CID 922964
N-(3,5-dimethylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 922899
(E)-3-thiophen-2-yl-N-[4-[4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]phenoxy]phenyl]prop-2-enamide
CID 2165477
N-(4-cyanophenyl)-3-thiophen-2-ylprop-2-enamide
CID 3662028

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-yl-5-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate?
The IUPAC name of 2-pyrrolidin-1-yl-5-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate (CID 6929118) is 2-pyrrolidin-1-yl-5-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate.
What is the SMILES notation for 2-pyrrolidin-1-yl-5-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate?
The canonical SMILES for 2-pyrrolidin-1-yl-5-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate is O=C(/C=C/c1cccs1)Nc1ccc(N2CCCC2)c(C(=O)[O-])c1.
What is the InChIKey of 2-pyrrolidin-1-yl-5-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate?
The InChIKey is GSRKALOFKGAFPZ-SOFGYWHQSA-M. The full InChI is InChI=1S/C18H18N2O3S/c21-17(8-6-14-4-3-11-24-14)19-13-5-7-16(15(12-13)18(22)23)20-9-1-2-10-20/h3-8,11-12H,1-2,9-10H2,(H,19,21)(H,22,23)/p-1/b8-6+.
What are the key properties of 2-pyrrolidin-1-yl-5-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate?
2-pyrrolidin-1-yl-5-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate has a molecular weight of 341.41 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-yl-5-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 6929118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).