(E)-3-phenyl-N-[(2R)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]prop-2-enamide

C20H18N2O3S2 — CID 9152454

IUPAC(E)-3-phenyl-N-[(2R)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC[C@@H](c1cccnc1)S(=O)(=O)c1cccs1
InChIInChI=1S/C20H18N2O3S2/c23-19(11-10-16-6-2-1-3-7-16)22-15-18(17-8-4-12-21-14-17)27(24,25)20-9-5-13-26-20/h1-14,18H,15H2,(H,22,23)/b11-10+/t18-/m0/s1
InChIKeyOBFQEMZZZXPAMO-ZGKFYVQTSA-N
MW398.51 g/mol
LogP3.49
Rot. Bonds7

About (E)-3-phenyl-N-[(2R)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]prop-2-enamide

(E)-3-phenyl-N-[(2R)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]prop-2-enamide (PubChem CID 9152454) has the molecular formula C20H18N2O3S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is (E)-3-phenyl-N-[(2R)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-phenyl-N-[(2R)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]prop-2-enamide
PubChem CID9152454
Molecular FormulaC20H18N2O3S2
Molecular Weight398.51 g/mol
Exact Mass398.08
IUPAC Name(E)-3-phenyl-N-[(2R)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC[C@@H](c1cccnc1)S(=O)(=O)c1cccs1
InChIInChI=1S/C20H18N2O3S2/c23-19(11-10-16-6-2-1-3-7-16)22-15-18(17-8-4-12-21-14-17)27(24,25)20-9-5-13-26-20/h1-14,18H,15H2,(H,22,23)/b11-10+/t18-/m0/s1
InChIKeyOBFQEMZZZXPAMO-ZGKFYVQTSA-N
XLogP3.49
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl)benzamide
CID 21001981
(E)-3-(4-methylphenyl)-N-[(2R)-2-phenyl-2-thiophen-2-ylsulfonylethyl]prop-2-enamide
CID 9180498
N-[(2S)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]acetamide
CID 9151748
2-methyl-N-[(2S)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]propanamide
CID 9151804
2-chloro-N-[(2S)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]acetamide
CID 9151928
N-[(2R)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]thiophene-2-carboxamide
CID 9151991
N-(2-methylpropyl)-N'-[(2S)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]oxamide
CID 9152743
N-[(2R)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]pyridine-3-carboxamide
CID 9152316
N-[(2S)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]thiophene-2-carboxamide
CID 9151978
(E)-N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]-3-phenylprop-2-enamide
CID 9157609
4-chloro-N-[(2S)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]benzamide
CID 9152261
N'-[(2S)-butan-2-yl]-N-[(2S)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]oxamide
CID 9152784

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-N-[(2R)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]prop-2-enamide?
The IUPAC name of (E)-3-phenyl-N-[(2R)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]prop-2-enamide (CID 9152454) is (E)-3-phenyl-N-[(2R)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-phenyl-N-[(2R)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]prop-2-enamide?
The canonical SMILES for (E)-3-phenyl-N-[(2R)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]prop-2-enamide is O=C(/C=C/c1ccccc1)NC[C@@H](c1cccnc1)S(=O)(=O)c1cccs1.
What is the InChIKey of (E)-3-phenyl-N-[(2R)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]prop-2-enamide?
The InChIKey is OBFQEMZZZXPAMO-ZGKFYVQTSA-N. The full InChI is InChI=1S/C20H18N2O3S2/c23-19(11-10-16-6-2-1-3-7-16)22-15-18(17-8-4-12-21-14-17)27(24,25)20-9-5-13-26-20/h1-14,18H,15H2,(H,22,23)/b11-10+/t18-/m0/s1.
What are the key properties of (E)-3-phenyl-N-[(2R)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]prop-2-enamide?
(E)-3-phenyl-N-[(2R)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]prop-2-enamide has a molecular weight of 398.51 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-N-[(2R)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]prop-2-enamide is sourced from PubChem (CID 9152454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).