(E)-3-[1-[(3,4-dimethylphenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide

C24H22N2O3S2 — CID 44626880

IUPAC(E)-3-[1-[(3,4-dimethylphenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide
SMILESCc1ccc(Cn2ccc3cccc(/C=C/C(=O)NS(=O)(=O)c4cccs4)c32)cc1C
InChIInChI=1S/C24H22N2O3S2/c1-17-8-9-19(15-18(17)2)16-26-13-12-21-6-3-5-20(24(21)26)10-11-22(27)25-31(28,29)23-7-4-14-30-23/h3-15H,16H2,1-2H3,(H,25,27)/b11-10+
InChIKeyBMDNYIKPUSORHV-ZHACJKMWSA-N
MW450.59 g/mol
LogP4.89
Rot. Bonds6

About (E)-3-[1-[(3,4-dimethylphenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide

(E)-3-[1-[(3,4-dimethylphenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide (PubChem CID 44626880) has the molecular formula C24H22N2O3S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is (E)-3-[1-[(3,4-dimethylphenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[(3,4-dimethylphenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide
PubChem CID44626880
Molecular FormulaC24H22N2O3S2
Molecular Weight450.59 g/mol
Exact Mass450.11
IUPAC Name(E)-3-[1-[(3,4-dimethylphenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide
SMILESCc1ccc(Cn2ccc3cccc(/C=C/C(=O)NS(=O)(=O)c4cccs4)c32)cc1C
InChIInChI=1S/C24H22N2O3S2/c1-17-8-9-19(15-18(17)2)16-26-13-12-21-6-3-5-20(24(21)26)10-11-22(27)25-31(28,29)23-7-4-14-30-23/h3-15H,16H2,1-2H3,(H,25,27)/b11-10+
InChIKeyBMDNYIKPUSORHV-ZHACJKMWSA-N
XLogP4.89
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 54.89
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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4,5-Dichlorothiophene-2-sulfonic Acid{(E)-3-[1-(3-Cyanobenzyl)-5-fluoro-3-methyl-1H-indol-7-yl]acryloyl}amide
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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(3,4-dimethylphenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide?
The IUPAC name of (E)-3-[1-[(3,4-dimethylphenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide (CID 44626880) is (E)-3-[1-[(3,4-dimethylphenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[1-[(3,4-dimethylphenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[1-[(3,4-dimethylphenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide is Cc1ccc(Cn2ccc3cccc(/C=C/C(=O)NS(=O)(=O)c4cccs4)c32)cc1C.
What is the InChIKey of (E)-3-[1-[(3,4-dimethylphenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide?
The InChIKey is BMDNYIKPUSORHV-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H22N2O3S2/c1-17-8-9-19(15-18(17)2)16-26-13-12-21-6-3-5-20(24(21)26)10-11-22(27)25-31(28,29)23-7-4-14-30-23/h3-15H,16H2,1-2H3,(H,25,27)/b11-10+.
What are the key properties of (E)-3-[1-[(3,4-dimethylphenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide?
(E)-3-[1-[(3,4-dimethylphenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide has a molecular weight of 450.59 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(3,4-dimethylphenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide is sourced from PubChem (CID 44626880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).