3,4-dimethoxy-N-[(Z)-3-(4-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C21H25N3O4S — CID 1333016

IUPAC3,4-dimethoxy-N-[(Z)-3-(4-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCOc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N2CCN(C)CC2)cc1OC
InChIInChI=1S/C21H25N3O4S/c1-23-8-10-24(11-9-23)21(26)17(14-16-5-4-12-29-16)22-20(25)15-6-7-18(27-2)19(13-15)28-3/h4-7,12-14H,8-11H2,1-3H3,(H,22,25)/b17-14-
InChIKeyGVTBPEKEVYXBAL-VKAVYKQESA-N
MW415.52 g/mol
LogP2.31
Rot. Bonds6

About 3,4-dimethoxy-N-[(Z)-3-(4-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

3,4-dimethoxy-N-[(Z)-3-(4-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 1333016) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[(Z)-3-(4-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[(Z)-3-(4-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID1333016
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name3,4-dimethoxy-N-[(Z)-3-(4-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCOc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N2CCN(C)CC2)cc1OC
InChIInChI=1S/C21H25N3O4S/c1-23-8-10-24(11-9-23)21(26)17(14-16-5-4-12-29-16)22-20(25)15-6-7-18(27-2)19(13-15)28-3/h4-7,12-14H,8-11H2,1-3H3,(H,22,25)/b17-14-
InChIKeyGVTBPEKEVYXBAL-VKAVYKQESA-N
XLogP2.31
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-dimethoxy-N-[(Z)-3-(4-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[(Z)-3-(4-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 1333016) is 3,4-dimethoxy-N-[(Z)-3-(4-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[(Z)-3-(4-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[(Z)-3-(4-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N2CCN(C)CC2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[(Z)-3-(4-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The InChIKey is GVTBPEKEVYXBAL-VKAVYKQESA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-23-8-10-24(11-9-23)21(26)17(14-16-5-4-12-29-16)22-20(25)15-6-7-18(27-2)19(13-15)28-3/h4-7,12-14H,8-11H2,1-3H3,(H,22,25)/b17-14-.
What are the key properties of 3,4-dimethoxy-N-[(Z)-3-(4-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
3,4-dimethoxy-N-[(Z)-3-(4-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 415.52 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[(Z)-3-(4-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 1333016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).