N-[3-(diethylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C18H20N2O2S — CID 3120736

IUPACN-[3-(diethylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCCN(CC)C(=O)C(=Cc1cccs1)NC(=O)c1ccccc1
InChIInChI=1S/C18H20N2O2S/c1-3-20(4-2)18(22)16(13-15-11-8-12-23-15)19-17(21)14-9-6-5-7-10-14/h5-13H,3-4H2,1-2H3,(H,19,21)
InChIKeyDHUGTDTZPGYELE-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.39
Rot. Bonds6

About N-[3-(diethylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

N-[3-(diethylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 3120736) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is N-[3-(diethylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-(diethylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID3120736
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC NameN-[3-(diethylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCCN(CC)C(=O)C(=Cc1cccs1)NC(=O)c1ccccc1
InChIInChI=1S/C18H20N2O2S/c1-3-20(4-2)18(22)16(13-15-11-8-12-23-15)19-17(21)14-9-6-5-7-10-14/h5-13H,3-4H2,1-2H3,(H,19,21)
InChIKeyDHUGTDTZPGYELE-UHFFFAOYSA-N
XLogP3.39
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.39
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

N-[(E)-3-[3-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 139228872
N-(3-anilino-3-oxo-1-thiophen-2-ylprop-1-en-2-yl)benzamide
CID 783464
N-[(E)-1-anthracen-9-yl-3-(diethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 6184528
N-[(E)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 7386626
(E)-2-[(4-butylbenzoyl)amino]-3-thiophen-2-ylprop-2-enoic acid
CID 167119391
N-[(Z)-3-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100624682
N-[(Z)-3-(4-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 2262557
N-[(Z)-3-[2-(N-methylanilino)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100732551
ethyl 4-(2-benzamido-3-thiophen-2-ylprop-2-enoyl)piperazine-1-carboxylate
CID 997455
N-[3-[2-[2-[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]ethylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 3093250
N-[(Z)-3-oxo-3-pyrrolidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 7918742
N-[(Z)-3-oxo-3-[[(2S)-2-phenylpropyl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100551515

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[3-(diethylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 3120736) is N-[3-(diethylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[3-(diethylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[3-(diethylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is CCN(CC)C(=O)C(=Cc1cccs1)NC(=O)c1ccccc1.
What is the InChIKey of N-[3-(diethylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The InChIKey is DHUGTDTZPGYELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-3-20(4-2)18(22)16(13-15-11-8-12-23-15)19-17(21)14-9-6-5-7-10-14/h5-13H,3-4H2,1-2H3,(H,19,21).
What are the key properties of N-[3-(diethylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
N-[3-(diethylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 328.44 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 3120736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).