(E)-3-methylsulfanyl-N-[1-[(E)-3-methylsulfanylprop-2-enoyl]pyrrolidin-2-yl]prop-2-enamide

C12H18N2O2S2 — CID 10779597

IUPAC(E)-3-methylsulfanyl-N-[1-[(E)-3-methylsulfanylprop-2-enoyl]pyrrolidin-2-yl]prop-2-enamide
SMILESCS/C=C/C(=O)NC1CCCN1C(=O)/C=C/SC
InChIInChI=1S/C12H18N2O2S2/c1-17-8-5-11(15)13-10-4-3-7-14(10)12(16)6-9-18-2/h5-6,8-10H,3-4,7H2,1-2H3,(H,13,15)/b8-5+,9-6+
InChIKeyQVMQCJRQQOWUGD-XVYDYJIPSA-N
MW286.42 g/mol
LogP1.80
Rot. Bonds5

About (E)-3-methylsulfanyl-N-[1-[(E)-3-methylsulfanylprop-2-enoyl]pyrrolidin-2-yl]prop-2-enamide

(E)-3-methylsulfanyl-N-[1-[(E)-3-methylsulfanylprop-2-enoyl]pyrrolidin-2-yl]prop-2-enamide (PubChem CID 10779597) has the molecular formula C12H18N2O2S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is (E)-3-methylsulfanyl-N-[1-[(E)-3-methylsulfanylprop-2-enoyl]pyrrolidin-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-methylsulfanyl-N-[1-[(E)-3-methylsulfanylprop-2-enoyl]pyrrolidin-2-yl]prop-2-enamide
PubChem CID10779597
Molecular FormulaC12H18N2O2S2
Molecular Weight286.42 g/mol
Exact Mass286.08
IUPAC Name(E)-3-methylsulfanyl-N-[1-[(E)-3-methylsulfanylprop-2-enoyl]pyrrolidin-2-yl]prop-2-enamide
SMILESCS/C=C/C(=O)NC1CCCN1C(=O)/C=C/SC
InChIInChI=1S/C12H18N2O2S2/c1-17-8-5-11(15)13-10-4-3-7-14(10)12(16)6-9-18-2/h5-6,8-10H,3-4,7H2,1-2H3,(H,13,15)/b8-5+,9-6+
InChIKeyQVMQCJRQQOWUGD-XVYDYJIPSA-N
XLogP1.80
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 51.80
H-Bond Donors ≤ 51
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)-3-methylsulfanyl-N-[1-[(E)-3-methylsulfanylprop-2-enoyl]pyrrolidin-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-methylsulfanyl-N-[1-[(E)-3-methylsulfanylprop-2-enoyl]pyrrolidin-2-yl]prop-2-enamide (CID 10779597) is (E)-3-methylsulfanyl-N-[1-[(E)-3-methylsulfanylprop-2-enoyl]pyrrolidin-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-methylsulfanyl-N-[1-[(E)-3-methylsulfanylprop-2-enoyl]pyrrolidin-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-methylsulfanyl-N-[1-[(E)-3-methylsulfanylprop-2-enoyl]pyrrolidin-2-yl]prop-2-enamide is CS/C=C/C(=O)NC1CCCN1C(=O)/C=C/SC.
What is the InChIKey of (E)-3-methylsulfanyl-N-[1-[(E)-3-methylsulfanylprop-2-enoyl]pyrrolidin-2-yl]prop-2-enamide?
The InChIKey is QVMQCJRQQOWUGD-XVYDYJIPSA-N. The full InChI is InChI=1S/C12H18N2O2S2/c1-17-8-5-11(15)13-10-4-3-7-14(10)12(16)6-9-18-2/h5-6,8-10H,3-4,7H2,1-2H3,(H,13,15)/b8-5+,9-6+.
What are the key properties of (E)-3-methylsulfanyl-N-[1-[(E)-3-methylsulfanylprop-2-enoyl]pyrrolidin-2-yl]prop-2-enamide?
(E)-3-methylsulfanyl-N-[1-[(E)-3-methylsulfanylprop-2-enoyl]pyrrolidin-2-yl]prop-2-enamide has a molecular weight of 286.42 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methylsulfanyl-N-[1-[(E)-3-methylsulfanylprop-2-enoyl]pyrrolidin-2-yl]prop-2-enamide is sourced from PubChem (CID 10779597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).