3-(3,4-dimethoxyphenyl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)prop-2-enamide

C21H26N2O4S — CID 5207843

IUPAC3-(3,4-dimethoxyphenyl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NCC(c2cccs2)N2CCOCC2)cc1OC
InChIInChI=1S/C21H26N2O4S/c1-25-18-7-5-16(14-19(18)26-2)6-8-21(24)22-15-17(20-4-3-13-28-20)23-9-11-27-12-10-23/h3-8,13-14,17H,9-12,15H2,1-2H3,(H,22,24)
InChIKeyLHRFLAWVIVQGGC-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.97
Rot. Bonds8

About 3-(3,4-dimethoxyphenyl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)prop-2-enamide

3-(3,4-dimethoxyphenyl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)prop-2-enamide (PubChem CID 5207843) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)prop-2-enamide
PubChem CID5207843
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name3-(3,4-dimethoxyphenyl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NCC(c2cccs2)N2CCOCC2)cc1OC
InChIInChI=1S/C21H26N2O4S/c1-25-18-7-5-16(14-19(18)26-2)6-8-21(24)22-15-17(20-4-3-13-28-20)23-9-11-27-12-10-23/h3-8,13-14,17H,9-12,15H2,1-2H3,(H,22,24)
InChIKeyLHRFLAWVIVQGGC-UHFFFAOYSA-N
XLogP2.97
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.97
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

(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]prop-2-enamide
CID 37101741
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]prop-2-enamide
CID 55463569
2,6-dimethoxy-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)benzamide
CID 16831434
(E)-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 55331152
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]prop-2-enamide
CID 55899935
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]prop-2-enamide
CID 60594629
3,4,5-trimethoxy-N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]benzamide
CID 9094127
3-fluoro-4-methoxy-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)benzamide
CID 18150850
N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]prop-2-enamide
CID 7713761
3-methoxy-N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-4-propoxybenzamide
CID 97098857
(E)-3-(5-bromofuran-2-yl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)prop-2-enamide
CID 47005195
N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 43005262

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)prop-2-enamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)prop-2-enamide (CID 5207843) is 3-(3,4-dimethoxyphenyl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)prop-2-enamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)prop-2-enamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)prop-2-enamide is COc1ccc(C=CC(=O)NCC(c2cccs2)N2CCOCC2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)prop-2-enamide?
The InChIKey is LHRFLAWVIVQGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-25-18-7-5-16(14-19(18)26-2)6-8-21(24)22-15-17(20-4-3-13-28-20)23-9-11-27-12-10-23/h3-8,13-14,17H,9-12,15H2,1-2H3,(H,22,24).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)prop-2-enamide?
3-(3,4-dimethoxyphenyl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)prop-2-enamide has a molecular weight of 402.52 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)prop-2-enamide is sourced from PubChem (CID 5207843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).