(E)-N-[(3R)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-(4-methylsulfanylphenyl)prop-2-enamide

C18H22N2O2S — CID 99997643

IUPAC(E)-N-[(3R)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1ccc(/C=C/C(=O)NCC[C@@H](O)c2cccn2C)cc1
InChIInChI=1S/C18H22N2O2S/c1-20-13-3-4-16(20)17(21)11-12-19-18(22)10-7-14-5-8-15(23-2)9-6-14/h3-10,13,17,21H,11-12H2,1-2H3,(H,19,22)/b10-7+/t17-/m1/s1
InChIKeyCTHOBYAESVQARB-PYUISTEWSA-N
MW330.45 g/mol
LogP3.00
Rot. Bonds7

About (E)-N-[(3R)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-(4-methylsulfanylphenyl)prop-2-enamide

(E)-N-[(3R)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-(4-methylsulfanylphenyl)prop-2-enamide (PubChem CID 99997643) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is (E)-N-[(3R)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-(4-methylsulfanylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3R)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
PubChem CID99997643
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name(E)-N-[(3R)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1ccc(/C=C/C(=O)NCC[C@@H](O)c2cccn2C)cc1
InChIInChI=1S/C18H22N2O2S/c1-20-13-3-4-16(20)17(21)11-12-19-18(22)10-7-14-5-8-15(23-2)9-6-14/h3-10,13,17,21H,11-12H2,1-2H3,(H,19,22)/b10-7+/t17-/m1/s1
InChIKeyCTHOBYAESVQARB-PYUISTEWSA-N
XLogP3.00
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3R)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-(4-methylsulfanylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(3R)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-(4-methylsulfanylphenyl)prop-2-enamide (CID 99997643) is (E)-N-[(3R)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-(4-methylsulfanylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(3R)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-(4-methylsulfanylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(3R)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-(4-methylsulfanylphenyl)prop-2-enamide is CSc1ccc(/C=C/C(=O)NCC[C@@H](O)c2cccn2C)cc1.
What is the InChIKey of (E)-N-[(3R)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-(4-methylsulfanylphenyl)prop-2-enamide?
The InChIKey is CTHOBYAESVQARB-PYUISTEWSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-20-13-3-4-16(20)17(21)11-12-19-18(22)10-7-14-5-8-15(23-2)9-6-14/h3-10,13,17,21H,11-12H2,1-2H3,(H,19,22)/b10-7+/t17-/m1/s1.
What are the key properties of (E)-N-[(3R)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-(4-methylsulfanylphenyl)prop-2-enamide?
(E)-N-[(3R)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-(4-methylsulfanylphenyl)prop-2-enamide has a molecular weight of 330.45 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3R)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-(4-methylsulfanylphenyl)prop-2-enamide is sourced from PubChem (CID 99997643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).