(E)-3-(3-methylthiophen-2-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide

C20H24N2OS — CID 9143238

IUPAC(E)-3-(3-methylthiophen-2-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESCc1ccsc1/C=C/C(=O)NCc1ccccc1CN1CCCC1
InChIInChI=1S/C20H24N2OS/c1-16-10-13-24-19(16)8-9-20(23)21-14-17-6-2-3-7-18(17)15-22-11-4-5-12-22/h2-3,6-10,13H,4-5,11-12,14-15H2,1H3,(H,21,23)/b9-8+
InChIKeyVGNCLLILJKRRHT-CMDGGOBGSA-N
MW340.49 g/mol
LogP3.98
Rot. Bonds6

About (E)-3-(3-methylthiophen-2-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide

(E)-3-(3-methylthiophen-2-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide (PubChem CID 9143238) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is (E)-3-(3-methylthiophen-2-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-methylthiophen-2-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
PubChem CID9143238
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name(E)-3-(3-methylthiophen-2-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESCc1ccsc1/C=C/C(=O)NCc1ccccc1CN1CCCC1
InChIInChI=1S/C20H24N2OS/c1-16-10-13-24-19(16)8-9-20(23)21-14-17-6-2-3-7-18(17)15-22-11-4-5-12-22/h2-3,6-10,13H,4-5,11-12,14-15H2,1H3,(H,21,23)/b9-8+
InChIKeyVGNCLLILJKRRHT-CMDGGOBGSA-N
XLogP3.98
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(2-chlorophenyl)methyl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 9165268
(E)-3-(5-methylthiophen-2-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 8969652
(E)-3-(3-methylthiophen-2-yl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 9481514
(E)-3-(2-fluorophenyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 8969489
(E)-3-(2-chlorophenyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 9142549
(E)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 8641945
(E)-3-(4-methoxyphenyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 38740120
(E)-N-ethyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 60636518
(E)-3-(3-methoxyphenyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 38740186
3-methyl-N-[[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]thiophene-2-carboxamide
CID 51114590
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 9338613
(E)-3-(3-methylthiophen-2-yl)-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 8546096

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methylthiophen-2-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-methylthiophen-2-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide (CID 9143238) is (E)-3-(3-methylthiophen-2-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-methylthiophen-2-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-methylthiophen-2-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide is Cc1ccsc1/C=C/C(=O)NCc1ccccc1CN1CCCC1.
What is the InChIKey of (E)-3-(3-methylthiophen-2-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The InChIKey is VGNCLLILJKRRHT-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H24N2OS/c1-16-10-13-24-19(16)8-9-20(23)21-14-17-6-2-3-7-18(17)15-22-11-4-5-12-22/h2-3,6-10,13H,4-5,11-12,14-15H2,1H3,(H,21,23)/b9-8+.
What are the key properties of (E)-3-(3-methylthiophen-2-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide?
(E)-3-(3-methylthiophen-2-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide has a molecular weight of 340.49 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methylthiophen-2-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 9143238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).