methyl 2,6-dimethyl-4-(3-nitrophenyl)-2-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate

C19H20N2O4S — CID 67850755

IUPACmethyl 2,6-dimethyl-4-(3-nitrophenyl)-2-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCOC(=O)C1C(c2cccc([N+](=O)[O-])c2)C=C(C)NC1(C)c1cccs1
InChIInChI=1S/C19H20N2O4S/c1-12-10-15(13-6-4-7-14(11-13)21(23)24)17(18(22)25-3)19(2,20-12)16-8-5-9-26-16/h4-11,15,17,20H,1-3H3
InChIKeyJFZRVQLLXQHHBE-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.95
Rot. Bonds4

About methyl 2,6-dimethyl-4-(3-nitrophenyl)-2-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate

methyl 2,6-dimethyl-4-(3-nitrophenyl)-2-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 67850755) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is methyl 2,6-dimethyl-4-(3-nitrophenyl)-2-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,6-dimethyl-4-(3-nitrophenyl)-2-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID67850755
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Namemethyl 2,6-dimethyl-4-(3-nitrophenyl)-2-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCOC(=O)C1C(c2cccc([N+](=O)[O-])c2)C=C(C)NC1(C)c1cccs1
InChIInChI=1S/C19H20N2O4S/c1-12-10-15(13-6-4-7-14(11-13)21(23)24)17(18(22)25-3)19(2,20-12)16-8-5-9-26-16/h4-11,15,17,20H,1-3H3
InChIKeyJFZRVQLLXQHHBE-UHFFFAOYSA-N
XLogP3.95
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.95
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of methyl 2,6-dimethyl-4-(3-nitrophenyl)-2-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 2,6-dimethyl-4-(3-nitrophenyl)-2-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate (CID 67850755) is methyl 2,6-dimethyl-4-(3-nitrophenyl)-2-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 2,6-dimethyl-4-(3-nitrophenyl)-2-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 2,6-dimethyl-4-(3-nitrophenyl)-2-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)C1C(c2cccc([N+](=O)[O-])c2)C=C(C)NC1(C)c1cccs1.
What is the InChIKey of methyl 2,6-dimethyl-4-(3-nitrophenyl)-2-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is JFZRVQLLXQHHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-12-10-15(13-6-4-7-14(11-13)21(23)24)17(18(22)25-3)19(2,20-12)16-8-5-9-26-16/h4-11,15,17,20H,1-3H3.
What are the key properties of methyl 2,6-dimethyl-4-(3-nitrophenyl)-2-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate?
methyl 2,6-dimethyl-4-(3-nitrophenyl)-2-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 372.45 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-dimethyl-4-(3-nitrophenyl)-2-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 67850755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).