ethyl 3-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]carbamoyl]-5-nitrobenzoate

C25H23N3O6S — CID 33303189

IUPACethyl 3-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2cccc(C(=O)N3CCc4sccc4C3)c2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C25H23N3O6S/c1-3-34-25(31)18-11-17(12-19(13-18)28(32)33)23(29)26-21-6-4-5-20(15(21)2)24(30)27-9-7-22-16(14-27)8-10-35-22/h4-6,8,10-13H,3,7,9,14H2,1-2H3,(H,26,29)
InChIKeyITGZROKFTJAPEV-UHFFFAOYSA-N
MW493.54 g/mol
LogP4.59
Rot. Bonds6

About ethyl 3-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]carbamoyl]-5-nitrobenzoate

ethyl 3-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]carbamoyl]-5-nitrobenzoate (PubChem CID 33303189) has the molecular formula C25H23N3O6S and a molecular weight of 493.54 g/mol. Its IUPAC name is ethyl 3-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]carbamoyl]-5-nitrobenzoate
PubChem CID33303189
Molecular FormulaC25H23N3O6S
Molecular Weight493.54 g/mol
Exact Mass493.13
IUPAC Nameethyl 3-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2cccc(C(=O)N3CCc4sccc4C3)c2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C25H23N3O6S/c1-3-34-25(31)18-11-17(12-19(13-18)28(32)33)23(29)26-21-6-4-5-20(15(21)2)24(30)27-9-7-22-16(14-27)8-10-35-22/h4-6,8,10-13H,3,7,9,14H2,1-2H3,(H,26,29)
InChIKeyITGZROKFTJAPEV-UHFFFAOYSA-N
XLogP4.59
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-3-[methoxy(methyl)sulfamoyl]benzamide
CID 33304671
ethyl 3-nitro-5-[[2-(piperidine-1-carbonyl)phenyl]carbamoyl]benzoate
CID 18286678
N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-2-oxo-1H-pyridine-3-carboxamide
CID 56807710
3-acetamido-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]benzamide
CID 33301260
4-chloro-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]benzamide
CID 46542148
3-amino-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]propanamide;hydrochloride
CID 119278974
N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-5-methylpyrazine-2-carboxamide
CID 33298248
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-3-(2-methoxyethyl)urea
CID 71895876
ethyl 3-nitro-5-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)benzoate
CID 16959263
2-amino-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]pentanamide;hydrochloride
CID 119278980
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]-5-nitrobenzoyl]amino]benzoate
CID 3383146
5-chloro-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-2-methoxybenzamide
CID 33297612

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]carbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]carbamoyl]-5-nitrobenzoate (CID 33303189) is ethyl 3-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]carbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]carbamoyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)Nc2cccc(C(=O)N3CCc4sccc4C3)c2C)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]carbamoyl]-5-nitrobenzoate?
The InChIKey is ITGZROKFTJAPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O6S/c1-3-34-25(31)18-11-17(12-19(13-18)28(32)33)23(29)26-21-6-4-5-20(15(21)2)24(30)27-9-7-22-16(14-27)8-10-35-22/h4-6,8,10-13H,3,7,9,14H2,1-2H3,(H,26,29).
What are the key properties of ethyl 3-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]carbamoyl]-5-nitrobenzoate?
ethyl 3-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]carbamoyl]-5-nitrobenzoate has a molecular weight of 493.54 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 33303189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).