N-[[4-[(E)-3-oxo-3-(2-propylhydrazinyl)prop-1-enyl]phenyl]methyl]-N-propyl-1-benzothiophene-2-carboxamide

C25H29N3O2S — CID 177379316

IUPACN-[[4-[(E)-3-oxo-3-(2-propylhydrazinyl)prop-1-enyl]phenyl]methyl]-N-propyl-1-benzothiophene-2-carboxamide
SMILESCCCNNC(=O)/C=C/c1ccc(CN(CCC)C(=O)c2cc3ccccc3s2)cc1
InChIInChI=1S/C25H29N3O2S/c1-3-15-26-27-24(29)14-13-19-9-11-20(12-10-19)18-28(16-4-2)25(30)23-17-21-7-5-6-8-22(21)31-23/h5-14,17,26H,3-4,15-16,18H2,1-2H3,(H,27,29)/b14-13+
InChIKeyGOZTVWNPSBEHIJ-BUHFOSPRSA-N
MW435.59 g/mol
LogP5.00
Rot. Bonds10

About N-[[4-[(E)-3-oxo-3-(2-propylhydrazinyl)prop-1-enyl]phenyl]methyl]-N-propyl-1-benzothiophene-2-carboxamide

N-[[4-[(E)-3-oxo-3-(2-propylhydrazinyl)prop-1-enyl]phenyl]methyl]-N-propyl-1-benzothiophene-2-carboxamide (PubChem CID 177379316) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is N-[[4-[(E)-3-oxo-3-(2-propylhydrazinyl)prop-1-enyl]phenyl]methyl]-N-propyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[(E)-3-oxo-3-(2-propylhydrazinyl)prop-1-enyl]phenyl]methyl]-N-propyl-1-benzothiophene-2-carboxamide
PubChem CID177379316
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC NameN-[[4-[(E)-3-oxo-3-(2-propylhydrazinyl)prop-1-enyl]phenyl]methyl]-N-propyl-1-benzothiophene-2-carboxamide
SMILESCCCNNC(=O)/C=C/c1ccc(CN(CCC)C(=O)c2cc3ccccc3s2)cc1
InChIInChI=1S/C25H29N3O2S/c1-3-15-26-27-24(29)14-13-19-9-11-20(12-10-19)18-28(16-4-2)25(30)23-17-21-7-5-6-8-22(21)31-23/h5-14,17,26H,3-4,15-16,18H2,1-2H3,(H,27,29)/b14-13+
InChIKeyGOZTVWNPSBEHIJ-BUHFOSPRSA-N
XLogP5.00
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(E)-3-oxo-3-(2-propylhydrazinyl)prop-1-enyl]phenyl]methyl]-N-propyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[4-[(E)-3-oxo-3-(2-propylhydrazinyl)prop-1-enyl]phenyl]methyl]-N-propyl-1-benzothiophene-2-carboxamide (CID 177379316) is N-[[4-[(E)-3-oxo-3-(2-propylhydrazinyl)prop-1-enyl]phenyl]methyl]-N-propyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[4-[(E)-3-oxo-3-(2-propylhydrazinyl)prop-1-enyl]phenyl]methyl]-N-propyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[4-[(E)-3-oxo-3-(2-propylhydrazinyl)prop-1-enyl]phenyl]methyl]-N-propyl-1-benzothiophene-2-carboxamide is CCCNNC(=O)/C=C/c1ccc(CN(CCC)C(=O)c2cc3ccccc3s2)cc1.
What is the InChIKey of N-[[4-[(E)-3-oxo-3-(2-propylhydrazinyl)prop-1-enyl]phenyl]methyl]-N-propyl-1-benzothiophene-2-carboxamide?
The InChIKey is GOZTVWNPSBEHIJ-BUHFOSPRSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-3-15-26-27-24(29)14-13-19-9-11-20(12-10-19)18-28(16-4-2)25(30)23-17-21-7-5-6-8-22(21)31-23/h5-14,17,26H,3-4,15-16,18H2,1-2H3,(H,27,29)/b14-13+.
What are the key properties of N-[[4-[(E)-3-oxo-3-(2-propylhydrazinyl)prop-1-enyl]phenyl]methyl]-N-propyl-1-benzothiophene-2-carboxamide?
N-[[4-[(E)-3-oxo-3-(2-propylhydrazinyl)prop-1-enyl]phenyl]methyl]-N-propyl-1-benzothiophene-2-carboxamide has a molecular weight of 435.59 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(E)-3-oxo-3-(2-propylhydrazinyl)prop-1-enyl]phenyl]methyl]-N-propyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 177379316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).