N-[(6-ethenyl-5-nitro-3-pyridinyl)methyl]-N-(1-oxo-2,3-dihydro-1-benzothiophen-7-yl)pyridine-3-carboxamide

C22H18N4O4S — CID 171501694

IUPACN-[(6-ethenyl-5-nitro-3-pyridinyl)methyl]-N-(1-oxo-2,3-dihydro-1-benzothiophen-7-yl)pyridine-3-carboxamide
SMILESC=Cc1ncc(CN(C(=O)c2cccnc2)c2cccc3c2S(=O)CC3)cc1[N+](=O)[O-]
InChIInChI=1S/C22H18N4O4S/c1-2-18-20(26(28)29)11-15(12-24-18)14-25(22(27)17-6-4-9-23-13-17)19-7-3-5-16-8-10-31(30)21(16)19/h2-7,9,11-13H,1,8,10,14H2
InChIKeyRFUAOHIQSVLFQB-UHFFFAOYSA-N
MW434.48 g/mol
LogP3.54
Rot. Bonds6

About N-[(6-ethenyl-5-nitro-3-pyridinyl)methyl]-N-(1-oxo-2,3-dihydro-1-benzothiophen-7-yl)pyridine-3-carboxamide

N-[(6-ethenyl-5-nitro-3-pyridinyl)methyl]-N-(1-oxo-2,3-dihydro-1-benzothiophen-7-yl)pyridine-3-carboxamide (PubChem CID 171501694) has the molecular formula C22H18N4O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is N-[(6-ethenyl-5-nitro-3-pyridinyl)methyl]-N-(1-oxo-2,3-dihydro-1-benzothiophen-7-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(6-ethenyl-5-nitro-3-pyridinyl)methyl]-N-(1-oxo-2,3-dihydro-1-benzothiophen-7-yl)pyridine-3-carboxamide
PubChem CID171501694
Molecular FormulaC22H18N4O4S
Molecular Weight434.48 g/mol
Exact Mass434.10
IUPAC NameN-[(6-ethenyl-5-nitro-3-pyridinyl)methyl]-N-(1-oxo-2,3-dihydro-1-benzothiophen-7-yl)pyridine-3-carboxamide
SMILESC=Cc1ncc(CN(C(=O)c2cccnc2)c2cccc3c2S(=O)CC3)cc1[N+](=O)[O-]
InChIInChI=1S/C22H18N4O4S/c1-2-18-20(26(28)29)11-15(12-24-18)14-25(22(27)17-6-4-9-23-13-17)19-7-3-5-16-8-10-31(30)21(16)19/h2-7,9,11-13H,1,8,10,14H2
InChIKeyRFUAOHIQSVLFQB-UHFFFAOYSA-N
XLogP3.54
TPSA106.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4,4-difluoro-1-oxo-2,3-dihydrothiochromen-8-yl)-N-[(4-formyl-3-nitrophenyl)methyl]pyridine-3-carboxamide
CID 171501349
N-[(3-aminoquinoxalin-6-yl)methyl]-4,4,4-trifluoro-N-(1-oxo-2,3-dihydro-1-benzothiophen-7-yl)butanamide
CID 171501557
N-(4-methyl-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-3-ylmethyl)benzamide
CID 40983351
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 40983020
3,5-dinitro-N,N-bis(pyridin-3-ylmethyl)benzamide
CID 132554500
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 40995783
N-amino-N-hydroxypyridine-3-carboxamide
CID 54392890
N-(4-methyl-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 18572522
N-(3,5-dimethylphenyl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 110360894
[4-(dimethylamino)-3-nitrophenyl]methyl pyridine-3-carboxylate
CID 75477053
N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 43967483
N-benzyl-N-phenylpyridine-3-carboxamide;hydrochloride
CID 110756627

Frequently Asked Questions

What is the IUPAC name of N-[(6-ethenyl-5-nitro-3-pyridinyl)methyl]-N-(1-oxo-2,3-dihydro-1-benzothiophen-7-yl)pyridine-3-carboxamide?
The IUPAC name of N-[(6-ethenyl-5-nitro-3-pyridinyl)methyl]-N-(1-oxo-2,3-dihydro-1-benzothiophen-7-yl)pyridine-3-carboxamide (CID 171501694) is N-[(6-ethenyl-5-nitro-3-pyridinyl)methyl]-N-(1-oxo-2,3-dihydro-1-benzothiophen-7-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(6-ethenyl-5-nitro-3-pyridinyl)methyl]-N-(1-oxo-2,3-dihydro-1-benzothiophen-7-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[(6-ethenyl-5-nitro-3-pyridinyl)methyl]-N-(1-oxo-2,3-dihydro-1-benzothiophen-7-yl)pyridine-3-carboxamide is C=Cc1ncc(CN(C(=O)c2cccnc2)c2cccc3c2S(=O)CC3)cc1[N+](=O)[O-].
What is the InChIKey of N-[(6-ethenyl-5-nitro-3-pyridinyl)methyl]-N-(1-oxo-2,3-dihydro-1-benzothiophen-7-yl)pyridine-3-carboxamide?
The InChIKey is RFUAOHIQSVLFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4S/c1-2-18-20(26(28)29)11-15(12-24-18)14-25(22(27)17-6-4-9-23-13-17)19-7-3-5-16-8-10-31(30)21(16)19/h2-7,9,11-13H,1,8,10,14H2.
What are the key properties of N-[(6-ethenyl-5-nitro-3-pyridinyl)methyl]-N-(1-oxo-2,3-dihydro-1-benzothiophen-7-yl)pyridine-3-carboxamide?
N-[(6-ethenyl-5-nitro-3-pyridinyl)methyl]-N-(1-oxo-2,3-dihydro-1-benzothiophen-7-yl)pyridine-3-carboxamide has a molecular weight of 434.48 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-ethenyl-5-nitro-3-pyridinyl)methyl]-N-(1-oxo-2,3-dihydro-1-benzothiophen-7-yl)pyridine-3-carboxamide is sourced from PubChem (CID 171501694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).