N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-5-methyl-4-nitrothiophene-2-carboxamide

C17H13FN2O3S2 — CID 55575821

IUPACN-[(4-fluorophenyl)-thiophen-2-ylmethyl]-5-methyl-4-nitrothiophene-2-carboxamide
SMILESCc1sc(C(=O)NC(c2ccc(F)cc2)c2cccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13FN2O3S2/c1-10-13(20(22)23)9-15(25-10)17(21)19-16(14-3-2-8-24-14)11-4-6-12(18)7-5-11/h2-9,16H,1H3,(H,19,21)
InChIKeyICKFAJYAOTURCX-UHFFFAOYSA-N
MW376.43 g/mol
LogP4.68
Rot. Bonds5

About N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-5-methyl-4-nitrothiophene-2-carboxamide

N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-5-methyl-4-nitrothiophene-2-carboxamide (PubChem CID 55575821) has the molecular formula C17H13FN2O3S2 and a molecular weight of 376.43 g/mol. Its IUPAC name is N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-5-methyl-4-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)-thiophen-2-ylmethyl]-5-methyl-4-nitrothiophene-2-carboxamide
PubChem CID55575821
Molecular FormulaC17H13FN2O3S2
Molecular Weight376.43 g/mol
Exact Mass376.04
IUPAC NameN-[(4-fluorophenyl)-thiophen-2-ylmethyl]-5-methyl-4-nitrothiophene-2-carboxamide
SMILESCc1sc(C(=O)NC(c2ccc(F)cc2)c2cccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13FN2O3S2/c1-10-13(20(22)23)9-15(25-10)17(21)19-16(14-3-2-8-24-14)11-4-6-12(18)7-5-11/h2-9,16H,1H3,(H,19,21)
InChIKeyICKFAJYAOTURCX-UHFFFAOYSA-N
XLogP4.68
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-nitrobenzamide
CID 41263224
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 55389502
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 41099331
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]benzamide
CID 46565128
ethyl N-[(4-fluorophenyl)-thiophen-2-ylmethyl]carbamate
CID 60664930
1-O-ethyl 3-O-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 55402001
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-4-methylsulfonylbenzamide
CID 46566188
2-fluoro-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]benzamide
CID 46601354
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 55389482
2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 46566797
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 55389512
4-ethoxy-N-[(4-methylphenyl)-thiophen-2-ylmethyl]-3-nitrobenzamide
CID 24613770

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-5-methyl-4-nitrothiophene-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-5-methyl-4-nitrothiophene-2-carboxamide (CID 55575821) is N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-5-methyl-4-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-5-methyl-4-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-5-methyl-4-nitrothiophene-2-carboxamide is Cc1sc(C(=O)NC(c2ccc(F)cc2)c2cccs2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-5-methyl-4-nitrothiophene-2-carboxamide?
The InChIKey is ICKFAJYAOTURCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O3S2/c1-10-13(20(22)23)9-15(25-10)17(21)19-16(14-3-2-8-24-14)11-4-6-12(18)7-5-11/h2-9,16H,1H3,(H,19,21).
What are the key properties of N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-5-methyl-4-nitrothiophene-2-carboxamide?
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-5-methyl-4-nitrothiophene-2-carboxamide has a molecular weight of 376.43 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-5-methyl-4-nitrothiophene-2-carboxamide is sourced from PubChem (CID 55575821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).