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

C21H19NO4S2 — CID 121131727

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCc2ccc(C(=O)c3cccs3)s2)cc1OC
InChIInChI=1S/C21H19NO4S2/c1-25-16-8-5-14(12-17(16)26-2)6-10-20(23)22-13-15-7-9-19(28-15)21(24)18-4-3-11-27-18/h3-12H,13H2,1-2H3,(H,22,23)/b10-6+
InChIKeyXHTRNJTZHHFQQL-UXBLZVDNSA-N
MW413.52 g/mol
LogP4.39
Rot. Bonds8

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

(E)-3-(3,4-dimethoxyphenyl)-N-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]prop-2-enamide (PubChem CID 121131727) has the molecular formula C21H19NO4S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]prop-2-enamide
PubChem CID121131727
Molecular FormulaC21H19NO4S2
Molecular Weight413.52 g/mol
Exact Mass413.08
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCc2ccc(C(=O)c3cccs3)s2)cc1OC
InChIInChI=1S/C21H19NO4S2/c1-25-16-8-5-14(12-17(16)26-2)6-10-20(23)22-13-15-7-9-19(28-15)21(24)18-4-3-11-27-18/h3-12H,13H2,1-2H3,(H,22,23)/b10-6+
InChIKeyXHTRNJTZHHFQQL-UXBLZVDNSA-N
XLogP4.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxy-N-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]benzamide
CID 121131693
(E)-3-(3-methoxy-4-propoxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 29437112
(E)-3-(furan-2-yl)-N-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]prop-2-enamide
CID 121131633
(E)-3-(3,4-dimethoxyphenyl)-N-[(5-thiophen-2-ylfuran-2-yl)methyl]prop-2-enamide
CID 119101802
N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide
CID 31520599
N-[2-[[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoyl]amino]ethyl]thiophene-2-carboxamide
CID 121063035
(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-thiophen-2-ylprop-2-enamide
CID 2418056
3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 898590
3-(3,4-dimethoxyphenyl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)prop-2-enamide
CID 5207843
(E)-N-[(3-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2679732
(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 43008208

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]prop-2-enamide (CID 121131727) is (E)-3-(3,4-dimethoxyphenyl)-N-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NCc2ccc(C(=O)c3cccs3)s2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]prop-2-enamide?
The InChIKey is XHTRNJTZHHFQQL-UXBLZVDNSA-N. The full InChI is InChI=1S/C21H19NO4S2/c1-25-16-8-5-14(12-17(16)26-2)6-10-20(23)22-13-15-7-9-19(28-15)21(24)18-4-3-11-27-18/h3-12H,13H2,1-2H3,(H,22,23)/b10-6+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]prop-2-enamide has a molecular weight of 413.52 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 121131727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).