(E)-3-[1-(naphthalen-2-ylmethyl)indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide

C26H20N2O3S2 — CID 44626787

IUPAC(E)-3-[1-(naphthalen-2-ylmethyl)indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide
SMILESO=C(/C=C/c1cccc2ccn(Cc3ccc4ccccc4c3)c12)NS(=O)(=O)c1cccs1
InChIInChI=1S/C26H20N2O3S2/c29-24(27-33(30,31)25-9-4-16-32-25)13-12-21-7-3-8-22-14-15-28(26(21)22)18-19-10-11-20-5-1-2-6-23(20)17-19/h1-17H,18H2,(H,27,29)/b13-12+
InChIKeyBEQMJPPFUNGRON-OUKQBFOZSA-N
MW472.59 g/mol
LogP5.42
Rot. Bonds6

About (E)-3-[1-(naphthalen-2-ylmethyl)indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide

(E)-3-[1-(naphthalen-2-ylmethyl)indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide (PubChem CID 44626787) has the molecular formula C26H20N2O3S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is (E)-3-[1-(naphthalen-2-ylmethyl)indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-(naphthalen-2-ylmethyl)indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide
PubChem CID44626787
Molecular FormulaC26H20N2O3S2
Molecular Weight472.59 g/mol
Exact Mass472.09
IUPAC Name(E)-3-[1-(naphthalen-2-ylmethyl)indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide
SMILESO=C(/C=C/c1cccc2ccn(Cc3ccc4ccccc4c3)c12)NS(=O)(=O)c1cccs1
InChIInChI=1S/C26H20N2O3S2/c29-24(27-33(30,31)25-9-4-16-32-25)13-12-21-7-3-8-22-14-15-28(26(21)22)18-19-10-11-20-5-1-2-6-23(20)17-19/h1-17H,18H2,(H,27,29)/b13-12+
InChIKeyBEQMJPPFUNGRON-OUKQBFOZSA-N
XLogP5.42
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 132020533
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3-Piperidin-3-yl-1-(thiophene-2-sulfonyl)-1H-indole
CID 44403046
N-(4,5-dichlorothiophen-2-ylsulfonyl)-3-(5-fluoro-1-(4-fluorobenzyl)-3-methyl-1H-indol-7-yl)acrylamide
CID 44570995
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Thiophene-2-sulfonic Acid [(E)-3-(1-Benzyl-1H-indol-7-yl)acryloyl]amide
CID 44626788
(E)-3-[1-[(2,4-dichlorophenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide
CID 44626877
(E)-3-[1-[(2,6-dichlorophenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide
CID 44626878
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-methylindol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide
CID 44626879
(E)-3-[1-[(3,4-dimethylphenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide
CID 44626880
(E)-3-[1-[(3,4-dichlorophenyl)methyl]-3-methylindol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide
CID 44626975
(E)-N-thiophen-2-ylsulfonyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-7-yl]prop-2-enamide
CID 44626976

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(naphthalen-2-ylmethyl)indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide?
The IUPAC name of (E)-3-[1-(naphthalen-2-ylmethyl)indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide (CID 44626787) is (E)-3-[1-(naphthalen-2-ylmethyl)indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[1-(naphthalen-2-ylmethyl)indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[1-(naphthalen-2-ylmethyl)indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide is O=C(/C=C/c1cccc2ccn(Cc3ccc4ccccc4c3)c12)NS(=O)(=O)c1cccs1.
What is the InChIKey of (E)-3-[1-(naphthalen-2-ylmethyl)indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide?
The InChIKey is BEQMJPPFUNGRON-OUKQBFOZSA-N. The full InChI is InChI=1S/C26H20N2O3S2/c29-24(27-33(30,31)25-9-4-16-32-25)13-12-21-7-3-8-22-14-15-28(26(21)22)18-19-10-11-20-5-1-2-6-23(20)17-19/h1-17H,18H2,(H,27,29)/b13-12+.
What are the key properties of (E)-3-[1-(naphthalen-2-ylmethyl)indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide?
(E)-3-[1-(naphthalen-2-ylmethyl)indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide has a molecular weight of 472.59 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(naphthalen-2-ylmethyl)indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide is sourced from PubChem (CID 44626787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).