(E)-3-(4-methylsulfanylphenyl)-N-[[5-(thiophene-3-carbonyl)thiophen-2-yl]methyl]prop-2-enamide

C20H17NO2S3 — CID 72717700

IUPAC(E)-3-(4-methylsulfanylphenyl)-N-[[5-(thiophene-3-carbonyl)thiophen-2-yl]methyl]prop-2-enamide
SMILESCSc1ccc(/C=C/C(=O)NCc2ccc(C(=O)c3ccsc3)s2)cc1
InChIInChI=1S/C20H17NO2S3/c1-24-16-5-2-14(3-6-16)4-9-19(22)21-12-17-7-8-18(26-17)20(23)15-10-11-25-13-15/h2-11,13H,12H2,1H3,(H,21,22)/b9-4+
InChIKeyRYZPHSKSWAOACE-RUDMXATFSA-N
MW399.56 g/mol
LogP5.09
Rot. Bonds7

About (E)-3-(4-methylsulfanylphenyl)-N-[[5-(thiophene-3-carbonyl)thiophen-2-yl]methyl]prop-2-enamide

(E)-3-(4-methylsulfanylphenyl)-N-[[5-(thiophene-3-carbonyl)thiophen-2-yl]methyl]prop-2-enamide (PubChem CID 72717700) has the molecular formula C20H17NO2S3 and a molecular weight of 399.56 g/mol. Its IUPAC name is (E)-3-(4-methylsulfanylphenyl)-N-[[5-(thiophene-3-carbonyl)thiophen-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methylsulfanylphenyl)-N-[[5-(thiophene-3-carbonyl)thiophen-2-yl]methyl]prop-2-enamide
PubChem CID72717700
Molecular FormulaC20H17NO2S3
Molecular Weight399.56 g/mol
Exact Mass399.04
IUPAC Name(E)-3-(4-methylsulfanylphenyl)-N-[[5-(thiophene-3-carbonyl)thiophen-2-yl]methyl]prop-2-enamide
SMILESCSc1ccc(/C=C/C(=O)NCc2ccc(C(=O)c3ccsc3)s2)cc1
InChIInChI=1S/C20H17NO2S3/c1-24-16-5-2-14(3-6-16)4-9-19(22)21-12-17-7-8-18(26-17)20(23)15-10-11-25-13-15/h2-11,13H,12H2,1H3,(H,21,22)/b9-4+
InChIKeyRYZPHSKSWAOACE-RUDMXATFSA-N
XLogP5.09
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.56
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-(4-methylsulfanylphenyl)-N-[[5-(thiophene-3-carbonyl)thiophen-2-yl]methyl]prop-2-enamide with MolForge

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Related Compounds

(E)-N-[(5-benzoylthiophen-2-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 121132013
(E)-3-(4-methylsulfanylphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 2675110
4-methyl-N-[[5-(thiophene-3-carbonyl)thiophen-2-yl]methyl]benzamide
CID 90612500
ethyl 2-oxo-2-[[5-(thiophene-3-carbonyl)thiophen-2-yl]methylamino]acetate
CID 90612492
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 8536371
(5-ethylthiophen-2-yl)-thiophen-3-ylmethanone
CID 13356126
N-[[5-(thiophene-3-carbonyl)thiophen-2-yl]methyl]propane-1-sulfonamide
CID 90612640
3,4-difluoro-N-[[5-(thiophene-3-carbonyl)thiophen-2-yl]methyl]benzamide
CID 90612529
4-methoxy-N-[[5-(thiophene-3-carbonyl)thiophen-2-yl]methyl]benzamide
CID 90612517
4-bromo-N-[[5-(thiophene-3-carbonyl)thiophen-2-yl]methyl]thiophene-2-carboxamide
CID 72717695
2,4-difluoro-N-[[5-(thiophene-3-carbonyl)thiophen-2-yl]methyl]benzamide
CID 90612528
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[5-(thiophene-3-carbonyl)thiophen-2-yl]methyl]acetamide
CID 72717693

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylsulfanylphenyl)-N-[[5-(thiophene-3-carbonyl)thiophen-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-methylsulfanylphenyl)-N-[[5-(thiophene-3-carbonyl)thiophen-2-yl]methyl]prop-2-enamide (CID 72717700) is (E)-3-(4-methylsulfanylphenyl)-N-[[5-(thiophene-3-carbonyl)thiophen-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methylsulfanylphenyl)-N-[[5-(thiophene-3-carbonyl)thiophen-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-methylsulfanylphenyl)-N-[[5-(thiophene-3-carbonyl)thiophen-2-yl]methyl]prop-2-enamide is CSc1ccc(/C=C/C(=O)NCc2ccc(C(=O)c3ccsc3)s2)cc1.
What is the InChIKey of (E)-3-(4-methylsulfanylphenyl)-N-[[5-(thiophene-3-carbonyl)thiophen-2-yl]methyl]prop-2-enamide?
The InChIKey is RYZPHSKSWAOACE-RUDMXATFSA-N. The full InChI is InChI=1S/C20H17NO2S3/c1-24-16-5-2-14(3-6-16)4-9-19(22)21-12-17-7-8-18(26-17)20(23)15-10-11-25-13-15/h2-11,13H,12H2,1H3,(H,21,22)/b9-4+.
What are the key properties of (E)-3-(4-methylsulfanylphenyl)-N-[[5-(thiophene-3-carbonyl)thiophen-2-yl]methyl]prop-2-enamide?
(E)-3-(4-methylsulfanylphenyl)-N-[[5-(thiophene-3-carbonyl)thiophen-2-yl]methyl]prop-2-enamide has a molecular weight of 399.56 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylsulfanylphenyl)-N-[[5-(thiophene-3-carbonyl)thiophen-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 72717700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).