N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(4-nitrophenyl)prop-2-enamide

C20H15FN2O3S — CID 55389512

IUPACN-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)NC(c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C20H15FN2O3S/c21-16-8-6-15(7-9-16)20(18-2-1-13-27-18)22-19(24)12-5-14-3-10-17(11-4-14)23(25)26/h1-13,20H,(H,22,24)
InChIKeyCQEZEQNMRAHEGO-UHFFFAOYSA-N
MW382.42 g/mol
LogP4.71
Rot. Bonds6

About N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(4-nitrophenyl)prop-2-enamide

N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 55389512) has the molecular formula C20H15FN2O3S and a molecular weight of 382.42 g/mol. Its IUPAC name is N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID55389512
Molecular FormulaC20H15FN2O3S
Molecular Weight382.42 g/mol
Exact Mass382.08
IUPAC NameN-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)NC(c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C20H15FN2O3S/c21-16-8-6-15(7-9-16)20(18-2-1-13-27-18)22-19(24)12-5-14-3-10-17(11-4-14)23(25)26/h1-13,20H,(H,22,24)
InChIKeyCQEZEQNMRAHEGO-UHFFFAOYSA-N
XLogP4.71
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-fluorophenyl)-N-[(R)-phenyl(thiophen-2-yl)methyl]prop-2-enamide
CID 8853725
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 55389482
(E)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 33087482
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 46449714
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]prop-2-enamide
CID 40984860
(E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 46565152
(E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 46565118
3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5235335
(E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide
CID 46565175
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2-formyl-4-nitrophenoxy)acetamide
CID 8808919
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 41099331
(Z)-3-(4-nitrophenyl)-N-[(S)-phenyl(pyridin-2-yl)methyl]prop-2-enamide
CID 92953064

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(4-nitrophenyl)prop-2-enamide (CID 55389512) is N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(4-nitrophenyl)prop-2-enamide is O=C(C=Cc1ccc([N+](=O)[O-])cc1)NC(c1ccc(F)cc1)c1cccs1.
What is the InChIKey of N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is CQEZEQNMRAHEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O3S/c21-16-8-6-15(7-9-16)20(18-2-1-13-27-18)22-19(24)12-5-14-3-10-17(11-4-14)23(25)26/h1-13,20H,(H,22,24).
What are the key properties of N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(4-nitrophenyl)prop-2-enamide?
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 382.42 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 55389512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).