N-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-1-benzothiophene-2-carboxamide

C25H20N2O2S — CID 134155989

IUPACN-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(/C=C/c1ccccc1)Nc1cccc(CNC(=O)c2cc3ccccc3s2)c1
InChIInChI=1S/C25H20N2O2S/c28-24(14-13-18-7-2-1-3-8-18)27-21-11-6-9-19(15-21)17-26-25(29)23-16-20-10-4-5-12-22(20)30-23/h1-16H,17H2,(H,26,29)(H,27,28)/b14-13+
InChIKeyYOOFKMLSRHWAQH-BUHFOSPRSA-N
MW412.51 g/mol
LogP5.48
Rot. Bonds6

About N-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-1-benzothiophene-2-carboxamide

N-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 134155989) has the molecular formula C25H20N2O2S and a molecular weight of 412.51 g/mol. Its IUPAC name is N-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID134155989
Molecular FormulaC25H20N2O2S
Molecular Weight412.51 g/mol
Exact Mass412.12
IUPAC NameN-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(/C=C/c1ccccc1)Nc1cccc(CNC(=O)c2cc3ccccc3s2)c1
InChIInChI=1S/C25H20N2O2S/c28-24(14-13-18-7-2-1-3-8-18)27-21-11-6-9-19(15-21)17-26-25(29)23-16-20-10-4-5-12-22(20)30-23/h1-16H,17H2,(H,26,29)(H,27,28)/b14-13+
InChIKeyYOOFKMLSRHWAQH-BUHFOSPRSA-N
XLogP5.48
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[(Hexahydro-2-oxo-1H-azepin-3-yl)amino]carbonyl]phenyl]benzo[b]thiophene-2-carboxamide
CID 2799722
N-(2-(4-(2-Oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)ethyl)benzo[b]thiophene-2-carboxamide
CID 25105692
N-[3-[[2-[(dimethylamino)methyl]phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 8197605
N-[3-[[2-(diethylaminomethyl)phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 9074003
N-[3-[[2-[(dipropylamino)methyl]phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 151826414
4-[5-[(3-Aminophenyl)methylcarbamoyl]thiophen-2-yl]-1-benzothiophene-2-carboxamide
CID 138857434
Dyrk1A/B-IN-1
CID 145946110
SARS-CoV-2 PLpro Inhibitor, 59
CID 156907305
N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-[4-(piperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 71714379
N-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]-1-benzothiophene-2-carboxamide
CID 122183774
(4-Phenylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 685850
N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 939900

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-1-benzothiophene-2-carboxamide (CID 134155989) is N-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-1-benzothiophene-2-carboxamide is O=C(/C=C/c1ccccc1)Nc1cccc(CNC(=O)c2cc3ccccc3s2)c1.
What is the InChIKey of N-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is YOOFKMLSRHWAQH-BUHFOSPRSA-N. The full InChI is InChI=1S/C25H20N2O2S/c28-24(14-13-18-7-2-1-3-8-18)27-21-11-6-9-19(15-21)17-26-25(29)23-16-20-10-4-5-12-22(20)30-23/h1-16H,17H2,(H,26,29)(H,27,28)/b14-13+.
What are the key properties of N-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-1-benzothiophene-2-carboxamide?
N-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 412.51 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 134155989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).