(E)-N-[2-(dimethylamino)-2-oxoethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide

C12H16N2O2S — CID 40728169

IUPAC(E)-N-[2-(dimethylamino)-2-oxoethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NCC(=O)N(C)C)s1
InChIInChI=1S/C12H16N2O2S/c1-9-4-5-10(17-9)6-7-11(15)13-8-12(16)14(2)3/h4-7H,8H2,1-3H3,(H,13,15)/b7-6+
InChIKeyOFDMFBRDTBHVBA-VOTSOKGWSA-N
MW252.34 g/mol
LogP1.27
Rot. Bonds4

About (E)-N-[2-(dimethylamino)-2-oxoethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide

(E)-N-[2-(dimethylamino)-2-oxoethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide (PubChem CID 40728169) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is (E)-N-[2-(dimethylamino)-2-oxoethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(dimethylamino)-2-oxoethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
PubChem CID40728169
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name(E)-N-[2-(dimethylamino)-2-oxoethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NCC(=O)N(C)C)s1
InChIInChI=1S/C12H16N2O2S/c1-9-4-5-10(17-9)6-7-11(15)13-8-12(16)14(2)3/h4-7H,8H2,1-3H3,(H,13,15)/b7-6+
InChIKeyOFDMFBRDTBHVBA-VOTSOKGWSA-N
XLogP1.27
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.27
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-hydroxyethyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 43389925
(E)-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 103840093
(E)-N-(3-methyl-2-propan-2-ylbutyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 102914905
(E)-N-(2-ethylbutyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 115612726
N-(3-hydroxy-2-methylpropyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 77055780
methyl 3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]propanoate
CID 47109403
(E)-N-[2-(4-ethoxyphenoxy)ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 9022616
(E)-N-[(2-chlorophenyl)methyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 9427455
(E)-N-(2-hydroxy-2-methylpentyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 113246004
(E)-3-(2,6-dichlorophenyl)-N-[2-(dimethylamino)-2-oxoethyl]prop-2-enamide
CID 9480917
ethyl (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 13145237
(E)-N-[2-(2-hydroxyethyl)pentyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 103820584

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(dimethylamino)-2-oxoethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(dimethylamino)-2-oxoethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide (CID 40728169) is (E)-N-[2-(dimethylamino)-2-oxoethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(dimethylamino)-2-oxoethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(dimethylamino)-2-oxoethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide is Cc1ccc(/C=C/C(=O)NCC(=O)N(C)C)s1.
What is the InChIKey of (E)-N-[2-(dimethylamino)-2-oxoethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide?
The InChIKey is OFDMFBRDTBHVBA-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-9-4-5-10(17-9)6-7-11(15)13-8-12(16)14(2)3/h4-7H,8H2,1-3H3,(H,13,15)/b7-6+.
What are the key properties of (E)-N-[2-(dimethylamino)-2-oxoethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide?
(E)-N-[2-(dimethylamino)-2-oxoethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide has a molecular weight of 252.34 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(dimethylamino)-2-oxoethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 40728169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).