methyl 6-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-5-nitropyridine-3-carboxylate

C16H15N3O4S — CID 166222078

IUPACmethyl 6-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-5-nitropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2CCSc3ccccc3C2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O4S/c1-23-16(20)12-8-13(19(21)22)15(17-9-12)18-6-7-24-14-5-3-2-4-11(14)10-18/h2-5,8-9H,6-7,10H2,1H3
InChIKeyWDAQMOMPBISIDZ-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.89
Rot. Bonds3

About methyl 6-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-5-nitropyridine-3-carboxylate

methyl 6-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-5-nitropyridine-3-carboxylate (PubChem CID 166222078) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is methyl 6-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-5-nitropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-5-nitropyridine-3-carboxylate
PubChem CID166222078
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Namemethyl 6-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-5-nitropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2CCSc3ccccc3C2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O4S/c1-23-16(20)12-8-13(19(21)22)15(17-9-12)18-6-7-24-14-5-3-2-4-11(14)10-18/h2-5,8-9H,6-7,10H2,1H3
InChIKeyWDAQMOMPBISIDZ-UHFFFAOYSA-N
XLogP2.89
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.89
H-Bond Donors ≤ 50
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

4-(5-methoxycarbonyl-3-nitro-2-pyridinyl)thiomorpholine-3-carboxylic acid
CID 141273932
methyl 6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-5-nitropyridine-3-carboxylate
CID 58324504
6-(4-methylpiperazin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 80502820
methyl 6-methoxy-5-nitropyridine-3-carboxylate
CID 2746880
6-(4-methoxypiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 81438441
methyl 6-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-5-nitropyridine-3-carboxylate
CID 168693362
5-nitro-6-(4-propan-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 81442240
2-(5-bromo-3-nitro-2-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepine
CID 63158099
methyl 6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylate
CID 168662345
methyl 4-(2,3-dihydroindol-1-yl)-3-nitrobenzoate
CID 23961339
methyl 6-amino-5-nitropyridine-3-carboxylate;2-methylpropane
CID 143984971
methyl 5-nitro-6-phenylmethoxysulfanylpyridine-3-carboxylate
CID 138705201

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-5-nitropyridine-3-carboxylate?
The IUPAC name of methyl 6-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-5-nitropyridine-3-carboxylate (CID 166222078) is methyl 6-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-5-nitropyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-5-nitropyridine-3-carboxylate?
The canonical SMILES for methyl 6-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-5-nitropyridine-3-carboxylate is COC(=O)c1cnc(N2CCSc3ccccc3C2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 6-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-5-nitropyridine-3-carboxylate?
The InChIKey is WDAQMOMPBISIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-23-16(20)12-8-13(19(21)22)15(17-9-12)18-6-7-24-14-5-3-2-4-11(14)10-18/h2-5,8-9H,6-7,10H2,1H3.
What are the key properties of methyl 6-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-5-nitropyridine-3-carboxylate?
methyl 6-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-5-nitropyridine-3-carboxylate has a molecular weight of 345.38 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-5-nitropyridine-3-carboxylate is sourced from PubChem (CID 166222078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).