(E)-N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(furan-3-yl)prop-2-enamide

C17H15NO3S — CID 91630864

IUPAC(E)-N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(furan-3-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccoc1)NCC(O)c1csc2ccccc12
InChIInChI=1S/C17H15NO3S/c19-15(14-11-22-16-4-2-1-3-13(14)16)9-18-17(20)6-5-12-7-8-21-10-12/h1-8,10-11,15,19H,9H2,(H,18,20)/b6-5+
InChIKeyDXADSYVKTHEKTM-AATRIKPKSA-N
MW313.38 g/mol
LogP3.36
Rot. Bonds5

About (E)-N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(furan-3-yl)prop-2-enamide

(E)-N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(furan-3-yl)prop-2-enamide (PubChem CID 91630864) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is (E)-N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(furan-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(furan-3-yl)prop-2-enamide
PubChem CID91630864
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name(E)-N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(furan-3-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccoc1)NCC(O)c1csc2ccccc12
InChIInChI=1S/C17H15NO3S/c19-15(14-11-22-16-4-2-1-3-13(14)16)9-18-17(20)6-5-12-7-8-21-10-12/h1-8,10-11,15,19H,9H2,(H,18,20)/b6-5+
InChIKeyDXADSYVKTHEKTM-AATRIKPKSA-N
XLogP3.36
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.36
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

N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]furan-2-carboxamide
CID 100724264
(E)-3-(furan-3-yl)-N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]prop-2-enamide
CID 99873619
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-methylpropanamide
CID 121179337
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]benzamide
CID 100724295
N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 100725505
(E)-3-(furan-3-yl)-N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]prop-2-enamide
CID 97416926
3-(furan-3-yl)-N-[2-hydroxy-2-(5-thiophen-3-ylfuran-2-yl)ethyl]prop-2-enamide
CID 171130476
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2,6-difluorobenzamide
CID 100724458
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 100724436
(E)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(furan-3-yl)prop-2-enamide
CID 72717738
methyl (3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoate
CID 102175267
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-thiophen-3-ylacetamide
CID 121179488

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(furan-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(furan-3-yl)prop-2-enamide (CID 91630864) is (E)-N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(furan-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(furan-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(furan-3-yl)prop-2-enamide is O=C(/C=C/c1ccoc1)NCC(O)c1csc2ccccc12.
What is the InChIKey of (E)-N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(furan-3-yl)prop-2-enamide?
The InChIKey is DXADSYVKTHEKTM-AATRIKPKSA-N. The full InChI is InChI=1S/C17H15NO3S/c19-15(14-11-22-16-4-2-1-3-13(14)16)9-18-17(20)6-5-12-7-8-21-10-12/h1-8,10-11,15,19H,9H2,(H,18,20)/b6-5+.
What are the key properties of (E)-N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(furan-3-yl)prop-2-enamide?
(E)-N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(furan-3-yl)prop-2-enamide has a molecular weight of 313.38 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(furan-3-yl)prop-2-enamide is sourced from PubChem (CID 91630864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).