N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-fluoro-4-methyl-5-nitrobenzamide

C21H18FN3O3S — CID 55777745

IUPACN-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-fluoro-4-methyl-5-nitrobenzamide
SMILESCc1c(F)cc(C(=O)Nc2ccccc2N2CCc3sccc3C2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H18FN3O3S/c1-13-16(22)10-15(11-19(13)25(27)28)21(26)23-17-4-2-3-5-18(17)24-8-6-20-14(12-24)7-9-29-20/h2-5,7,9-11H,6,8,12H2,1H3,(H,23,26)
InChIKeyYAXUBWKLXPYFQI-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.92
Rot. Bonds4

About N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-fluoro-4-methyl-5-nitrobenzamide

N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-fluoro-4-methyl-5-nitrobenzamide (PubChem CID 55777745) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-fluoro-4-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-fluoro-4-methyl-5-nitrobenzamide
PubChem CID55777745
Molecular FormulaC21H18FN3O3S
Molecular Weight411.46 g/mol
Exact Mass411.11
IUPAC NameN-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-fluoro-4-methyl-5-nitrobenzamide
SMILESCc1c(F)cc(C(=O)Nc2ccccc2N2CCc3sccc3C2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H18FN3O3S/c1-13-16(22)10-15(11-19(13)25(27)28)21(26)23-17-4-2-3-5-18(17)24-8-6-20-14(12-24)7-9-29-20/h2-5,7,9-11H,6,8,12H2,1H3,(H,23,26)
InChIKeyYAXUBWKLXPYFQI-UHFFFAOYSA-N
XLogP4.92
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.92
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

N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3,5-dimethylbenzamide
CID 55664010
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-2,5-dimethylthiophene-3-carboxamide
CID 55762467
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-5-propyl-1H-pyrazole-3-carboxamide
CID 55663124
N-(3-chloro-2-methylphenyl)-3-fluoro-4-methyl-5-nitrobenzamide
CID 55772117
5-methyl-N-[2-(4-methylpiperazin-1-yl)phenyl]-4-nitrothiophene-2-carboxamide
CID 31826641
(E)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 98732129
1-tert-butyl-5-cyclopropyl-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]pyrazole-3-carboxamide
CID 55873188
ethyl 3-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]carbamoyl]-5-nitrobenzoate
CID 33303189
N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3,4-difluorobenzamide
CID 51129821
2-(3-chlorophenoxy)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]propanamide
CID 55664221
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 7345547
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-fluoro-4-methyl-5-nitrobenzamide
CID 55774834

Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-fluoro-4-methyl-5-nitrobenzamide?
The IUPAC name of N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-fluoro-4-methyl-5-nitrobenzamide (CID 55777745) is N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-fluoro-4-methyl-5-nitrobenzamide.
What is the SMILES notation for N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-fluoro-4-methyl-5-nitrobenzamide?
The canonical SMILES for N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-fluoro-4-methyl-5-nitrobenzamide is Cc1c(F)cc(C(=O)Nc2ccccc2N2CCc3sccc3C2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-fluoro-4-methyl-5-nitrobenzamide?
The InChIKey is YAXUBWKLXPYFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3S/c1-13-16(22)10-15(11-19(13)25(27)28)21(26)23-17-4-2-3-5-18(17)24-8-6-20-14(12-24)7-9-29-20/h2-5,7,9-11H,6,8,12H2,1H3,(H,23,26).
What are the key properties of N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-fluoro-4-methyl-5-nitrobenzamide?
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-fluoro-4-methyl-5-nitrobenzamide has a molecular weight of 411.46 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-fluoro-4-methyl-5-nitrobenzamide is sourced from PubChem (CID 55777745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).