(E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-[(4-methoxyphenyl)-pyridin-4-ylmethyl]prop-2-enamide

C21H20N2O3S — CID 131936406

IUPAC(E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-[(4-methoxyphenyl)-pyridin-4-ylmethyl]prop-2-enamide
SMILESCOc1ccc(C(NC(=O)/C=C/c2cc(CO)cs2)c2ccncc2)cc1
InChIInChI=1S/C21H20N2O3S/c1-26-18-4-2-16(3-5-18)21(17-8-10-22-11-9-17)23-20(25)7-6-19-12-15(13-24)14-27-19/h2-12,14,21,24H,13H2,1H3,(H,23,25)/b7-6+
InChIKeyYLYZJOWQXJJUGS-VOTSOKGWSA-N
MW380.47 g/mol
LogP3.56
Rot. Bonds7

About (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-[(4-methoxyphenyl)-pyridin-4-ylmethyl]prop-2-enamide

(E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-[(4-methoxyphenyl)-pyridin-4-ylmethyl]prop-2-enamide (PubChem CID 131936406) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-[(4-methoxyphenyl)-pyridin-4-ylmethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-[(4-methoxyphenyl)-pyridin-4-ylmethyl]prop-2-enamide
PubChem CID131936406
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name(E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-[(4-methoxyphenyl)-pyridin-4-ylmethyl]prop-2-enamide
SMILESCOc1ccc(C(NC(=O)/C=C/c2cc(CO)cs2)c2ccncc2)cc1
InChIInChI=1S/C21H20N2O3S/c1-26-18-4-2-16(3-5-18)21(17-8-10-22-11-9-17)23-20(25)7-6-19-12-15(13-24)14-27-19/h2-12,14,21,24H,13H2,1H3,(H,23,25)/b7-6+
InChIKeyYLYZJOWQXJJUGS-VOTSOKGWSA-N
XLogP3.56
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(hydroxymethyl)thiophen-2-yl]-N-[(5-methoxy-1H-indol-2-yl)methyl]prop-2-enamide
CID 171139598
N-[(4-fluorophenyl)-pyridin-4-ylmethyl]-2-(4-methoxyphenyl)acetamide
CID 110440139
(E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)prop-2-enamide
CID 131894443
N-[2-[[(S)-(4-methoxyphenyl)-pyridin-4-ylmethyl]carbamoylamino]ethyl]-2-methylpropanamide
CID 126429579
2-(azepan-1-yl)-N-[(R)-(4-methoxyphenyl)-pyridin-4-ylmethyl]acetamide
CID 125161673
(E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-(1-pyrimidin-4-ylethyl)prop-2-enamide
CID 131921269
(E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-(2-pyridin-3-ylethyl)prop-2-enamide
CID 131903019
N-[(R)-(4-methoxyphenyl)-pyridin-4-ylmethyl]-5-propyl-1,2-oxazole-3-carboxamide
CID 96575078
methyl (E)-3-(4-pyridin-4-ylthiophen-2-yl)prop-2-enoate
CID 23390270
N-[(4-methoxyphenyl)-pyridin-4-ylmethyl]-1H-pyrazole-4-carboxamide
CID 77079339
4,4-difluoro-N-[(4-methoxyphenyl)-pyridin-4-ylmethyl]piperidine-1-carboxamide
CID 121498449
3-[4-(hydroxymethyl)thiophen-2-yl]-N-[2-(methylsulfamoyl)ethyl]prop-2-enamide
CID 171139464

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-[(4-methoxyphenyl)-pyridin-4-ylmethyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-[(4-methoxyphenyl)-pyridin-4-ylmethyl]prop-2-enamide (CID 131936406) is (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-[(4-methoxyphenyl)-pyridin-4-ylmethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-[(4-methoxyphenyl)-pyridin-4-ylmethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-[(4-methoxyphenyl)-pyridin-4-ylmethyl]prop-2-enamide is COc1ccc(C(NC(=O)/C=C/c2cc(CO)cs2)c2ccncc2)cc1.
What is the InChIKey of (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-[(4-methoxyphenyl)-pyridin-4-ylmethyl]prop-2-enamide?
The InChIKey is YLYZJOWQXJJUGS-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-26-18-4-2-16(3-5-18)21(17-8-10-22-11-9-17)23-20(25)7-6-19-12-15(13-24)14-27-19/h2-12,14,21,24H,13H2,1H3,(H,23,25)/b7-6+.
What are the key properties of (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-[(4-methoxyphenyl)-pyridin-4-ylmethyl]prop-2-enamide?
(E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-[(4-methoxyphenyl)-pyridin-4-ylmethyl]prop-2-enamide has a molecular weight of 380.47 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-[(4-methoxyphenyl)-pyridin-4-ylmethyl]prop-2-enamide is sourced from PubChem (CID 131936406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).