2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-5-nitrobenzamide

C16H16N4O4S — CID 133285127

IUPAC2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-5-nitrobenzamide
SMILESNC(=O)c1cc([N+](=O)[O-])ccc1NCC(=O)N1CCc2sccc2C1
InChIInChI=1S/C16H16N4O4S/c17-16(22)12-7-11(20(23)24)1-2-13(12)18-8-15(21)19-5-3-14-10(9-19)4-6-25-14/h1-2,4,6-7,18H,3,5,8-9H2,(H2,17,22)
InChIKeyDRGTVBCLKWDUMT-UHFFFAOYSA-N
MW360.40 g/mol
LogP1.75
Rot. Bonds5

About 2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-5-nitrobenzamide

2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-5-nitrobenzamide (PubChem CID 133285127) has the molecular formula C16H16N4O4S and a molecular weight of 360.40 g/mol. Its IUPAC name is 2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-5-nitrobenzamide.

Molecular Properties

Compound Name2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-5-nitrobenzamide
PubChem CID133285127
Molecular FormulaC16H16N4O4S
Molecular Weight360.40 g/mol
Exact Mass360.09
IUPAC Name2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-5-nitrobenzamide
SMILESNC(=O)c1cc([N+](=O)[O-])ccc1NCC(=O)N1CCc2sccc2C1
InChIInChI=1S/C16H16N4O4S/c17-16(22)12-7-11(20(23)24)1-2-13(12)18-8-15(21)19-5-3-14-10(9-19)4-6-25-14/h1-2,4,6-7,18H,3,5,8-9H2,(H2,17,22)
InChIKeyDRGTVBCLKWDUMT-UHFFFAOYSA-N
XLogP1.75
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 51.75
H-Bond Donors ≤ 52
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'}

Analyze 2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-5-nitrobenzamide with MolForge

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Related Compounds

2-(2-chloro-4-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 133285238
2-(4-chloro-2-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 133285240
4-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-3-nitrobenzonitrile
CID 133285288
2-(4-acetyl-2-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 133285298
2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-N-methylbenzamide
CID 41395624
2-(2-bromo-4-methylanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 37253834
methyl 2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-4,5-dimethoxybenzoate
CID 41390300
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(methylamino)ethanone;hydrochloride
CID 119700093
[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18286142
2-[(2-methyl-2-methylsulfanylpropyl)amino]-5-nitrobenzamide
CID 133327327
3-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]butanamide
CID 115676847
2-[(2-chloro-4-pyridinyl)amino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 133360999

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-5-nitrobenzamide?
The IUPAC name of 2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-5-nitrobenzamide (CID 133285127) is 2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-5-nitrobenzamide.
What is the SMILES notation for 2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-5-nitrobenzamide?
The canonical SMILES for 2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-5-nitrobenzamide is NC(=O)c1cc([N+](=O)[O-])ccc1NCC(=O)N1CCc2sccc2C1.
What is the InChIKey of 2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-5-nitrobenzamide?
The InChIKey is DRGTVBCLKWDUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4S/c17-16(22)12-7-11(20(23)24)1-2-13(12)18-8-15(21)19-5-3-14-10(9-19)4-6-25-14/h1-2,4,6-7,18H,3,5,8-9H2,(H2,17,22).
What are the key properties of 2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-5-nitrobenzamide?
2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-5-nitrobenzamide has a molecular weight of 360.40 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-5-nitrobenzamide is sourced from PubChem (CID 133285127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).