3,4-dimethyl-N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C21H24N2O3S — CID 15944986

IUPAC3,4-dimethyl-N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCC2CCCO2)cc1C
InChIInChI=1S/C21H24N2O3S/c1-14-7-8-16(11-15(14)2)20(24)23-19(12-18-6-4-10-27-18)21(25)22-13-17-5-3-9-26-17/h4,6-8,10-12,17H,3,5,9,13H2,1-2H3,(H,22,25)(H,23,24)/b19-12-
InChIKeyKWHHTDPNMFEVLE-UNOMPAQXSA-N
MW384.50 g/mol
LogP3.43
Rot. Bonds6

About 3,4-dimethyl-N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide

3,4-dimethyl-N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 15944986) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 3,4-dimethyl-N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID15944986
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name3,4-dimethyl-N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCC2CCCO2)cc1C
InChIInChI=1S/C21H24N2O3S/c1-14-7-8-16(11-15(14)2)20(24)23-19(12-18-6-4-10-27-18)21(25)22-13-17-5-3-9-26-17/h4,6-8,10-12,17H,3,5,9,13H2,1-2H3,(H,22,25)(H,23,24)/b19-12-
InChIKeyKWHHTDPNMFEVLE-UNOMPAQXSA-N
XLogP3.43
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.43
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 3,4-dimethyl-N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The IUPAC name of 3,4-dimethyl-N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 15944986) is 3,4-dimethyl-N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for 3,4-dimethyl-N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for 3,4-dimethyl-N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide is Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCC2CCCO2)cc1C.
What is the InChIKey of 3,4-dimethyl-N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The InChIKey is KWHHTDPNMFEVLE-UNOMPAQXSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-14-7-8-16(11-15(14)2)20(24)23-19(12-18-6-4-10-27-18)21(25)22-13-17-5-3-9-26-17/h4,6-8,10-12,17H,3,5,9,13H2,1-2H3,(H,22,25)(H,23,24)/b19-12-.
What are the key properties of 3,4-dimethyl-N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
3,4-dimethyl-N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 384.50 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 15944986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).