2-methyl-N-[(Z)-3-oxo-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methylamino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C26H25N3O3S — CID 100584769

IUPAC2-methyl-N-[(Z)-3-oxo-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methylamino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)NCc1cccc(N2CCCC2=O)c1
InChIInChI=1S/C26H25N3O3S/c1-18-7-2-3-11-22(18)25(31)28-23(16-21-10-6-14-33-21)26(32)27-17-19-8-4-9-20(15-19)29-13-5-12-24(29)30/h2-4,6-11,14-16H,5,12-13,17H2,1H3,(H,27,32)(H,28,31)/b23-16-
InChIKeyRVQNJFSPZBESFM-KQWNVCNZSA-N
MW459.57 g/mol
LogP4.27
Rot. Bonds7

About 2-methyl-N-[(Z)-3-oxo-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methylamino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide

2-methyl-N-[(Z)-3-oxo-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methylamino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 100584769) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is 2-methyl-N-[(Z)-3-oxo-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methylamino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[(Z)-3-oxo-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methylamino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID100584769
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC Name2-methyl-N-[(Z)-3-oxo-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methylamino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)NCc1cccc(N2CCCC2=O)c1
InChIInChI=1S/C26H25N3O3S/c1-18-7-2-3-11-22(18)25(31)28-23(16-21-10-6-14-33-21)26(32)27-17-19-8-4-9-20(15-19)29-13-5-12-24(29)30/h2-4,6-11,14-16H,5,12-13,17H2,1H3,(H,27,32)(H,28,31)/b23-16-
InChIKeyRVQNJFSPZBESFM-KQWNVCNZSA-N
XLogP4.27
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.27
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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Related Compounds

2-methyl-N-[(Z)-3-[(4-methylphenyl)methylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100694827
2-methyl-N-[(Z)-3-oxo-3-(pyridin-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
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N-[(Z)-3-(cyclopropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-2-methylbenzamide
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4-methyl-N-[(Z)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)anilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100693806
4-(2-oxopyrrolidin-1-yl)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 39003599
2-methyl-N-[3-methyl-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)anilino]butan-2-yl]benzamide
CID 51213638
3,3-dimethyl-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanamide
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CID 63272633
1-[3-[(chloroamino)methyl]phenyl]pyrrolidin-2-one
CID 88577305
3-(2-oxopyrrolidin-1-yl)-N-(thiophen-2-ylmethyl)benzamide
CID 3244167
(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide
CID 39002604
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(Z)-3-oxo-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methylamino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The IUPAC name of 2-methyl-N-[(Z)-3-oxo-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methylamino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 100584769) is 2-methyl-N-[(Z)-3-oxo-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methylamino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for 2-methyl-N-[(Z)-3-oxo-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methylamino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for 2-methyl-N-[(Z)-3-oxo-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methylamino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide is Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)NCc1cccc(N2CCCC2=O)c1.
What is the InChIKey of 2-methyl-N-[(Z)-3-oxo-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methylamino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The InChIKey is RVQNJFSPZBESFM-KQWNVCNZSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-18-7-2-3-11-22(18)25(31)28-23(16-21-10-6-14-33-21)26(32)27-17-19-8-4-9-20(15-19)29-13-5-12-24(29)30/h2-4,6-11,14-16H,5,12-13,17H2,1H3,(H,27,32)(H,28,31)/b23-16-.
What are the key properties of 2-methyl-N-[(Z)-3-oxo-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methylamino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
2-methyl-N-[(Z)-3-oxo-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methylamino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 459.57 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(Z)-3-oxo-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methylamino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 100584769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).