methyl 3-(methylcarbamoyl)-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C18H18N4O6S — CID 16823458

IUPACmethyl 3-(methylcarbamoyl)-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCNC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc2c1CCN(C(=O)OC)C2
InChIInChI=1S/C18H18N4O6S/c1-19-16(24)14-12-6-7-21(18(25)28-2)9-13(12)29-17(14)20-15(23)10-4-3-5-11(8-10)22(26)27/h3-5,8H,6-7,9H2,1-2H3,(H,19,24)(H,20,23)
InChIKeyZWAXNAOSLQEPKQ-UHFFFAOYSA-N
MW418.43 g/mol
LogP2.39
Rot. Bonds4

About methyl 3-(methylcarbamoyl)-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

methyl 3-(methylcarbamoyl)-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 16823458) has the molecular formula C18H18N4O6S and a molecular weight of 418.43 g/mol. Its IUPAC name is methyl 3-(methylcarbamoyl)-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(methylcarbamoyl)-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID16823458
Molecular FormulaC18H18N4O6S
Molecular Weight418.43 g/mol
Exact Mass418.09
IUPAC Namemethyl 3-(methylcarbamoyl)-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCNC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc2c1CCN(C(=O)OC)C2
InChIInChI=1S/C18H18N4O6S/c1-19-16(24)14-12-6-7-21(18(25)28-2)9-13(12)29-17(14)20-15(23)10-4-3-5-11(8-10)22(26)27/h3-5,8H,6-7,9H2,1-2H3,(H,19,24)(H,20,23)
InChIKeyZWAXNAOSLQEPKQ-UHFFFAOYSA-N
XLogP2.39
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 52.39
H-Bond Donors ≤ 52
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

methyl 2-[(3,4-dimethylbenzoyl)amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 7588962
methyl 3-(methylcarbamoyl)-2-[[3-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993613
methyl 2-[[3-(benzenesulfonamido)benzoyl]amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993611
methyl 2-[(4-benzylbenzoyl)amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 41018196
methyl 2-[(4-cyanobenzoyl)amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 7588954
methyl 3-carbamoyl-2-[(3-methylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 7588827
methyl 2-[(2,3-dimethoxybenzoyl)amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 41018217
methyl 3-carbamoyl-2-[(2-chloro-5-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 41018133
dimethyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41017926
3-O-ethyl 6-O-methyl 2-[(3-bromobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41018000
methyl 2-[(2-ethylsulfanylbenzoyl)amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 41018230
methyl 3-carbamoyl-2-[(3-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 41018127

Frequently Asked Questions

What is the IUPAC name of methyl 3-(methylcarbamoyl)-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of methyl 3-(methylcarbamoyl)-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 16823458) is methyl 3-(methylcarbamoyl)-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-(methylcarbamoyl)-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-(methylcarbamoyl)-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CNC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc2c1CCN(C(=O)OC)C2.
What is the InChIKey of methyl 3-(methylcarbamoyl)-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is ZWAXNAOSLQEPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O6S/c1-19-16(24)14-12-6-7-21(18(25)28-2)9-13(12)29-17(14)20-15(23)10-4-3-5-11(8-10)22(26)27/h3-5,8H,6-7,9H2,1-2H3,(H,19,24)(H,20,23).
What are the key properties of methyl 3-(methylcarbamoyl)-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
methyl 3-(methylcarbamoyl)-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 418.43 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(methylcarbamoyl)-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 16823458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).