2-O-ethyl 5-O-(4-nitrophenyl) 8-methoxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2,5-dicarboxylate

C22H20N2O7S — CID 11547025

IUPAC2-O-ethyl 5-O-(4-nitrophenyl) 8-methoxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2,5-dicarboxylate
SMILESCCOC(=O)N1CCc2c(sc3c(OC)ccc(C(=O)Oc4ccc([N+](=O)[O-])cc4)c23)C1
InChIInChI=1S/C22H20N2O7S/c1-3-30-22(26)23-11-10-15-18(12-23)32-20-17(29-2)9-8-16(19(15)20)21(25)31-14-6-4-13(5-7-14)24(27)28/h4-9H,3,10-12H2,1-2H3
InChIKeyURVYMZBOFJPFCL-UHFFFAOYSA-N
MW456.48 g/mol
LogP4.55
Rot. Bonds5

About 2-O-ethyl 5-O-(4-nitrophenyl) 8-methoxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2,5-dicarboxylate

2-O-ethyl 5-O-(4-nitrophenyl) 8-methoxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2,5-dicarboxylate (PubChem CID 11547025) has the molecular formula C22H20N2O7S and a molecular weight of 456.48 g/mol. Its IUPAC name is 2-O-ethyl 5-O-(4-nitrophenyl) 8-methoxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2,5-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 5-O-(4-nitrophenyl) 8-methoxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2,5-dicarboxylate
PubChem CID11547025
Molecular FormulaC22H20N2O7S
Molecular Weight456.48 g/mol
Exact Mass456.10
IUPAC Name2-O-ethyl 5-O-(4-nitrophenyl) 8-methoxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2,5-dicarboxylate
SMILESCCOC(=O)N1CCc2c(sc3c(OC)ccc(C(=O)Oc4ccc([N+](=O)[O-])cc4)c23)C1
InChIInChI=1S/C22H20N2O7S/c1-3-30-22(26)23-11-10-15-18(12-23)32-20-17(29-2)9-8-16(19(15)20)21(25)31-14-6-4-13(5-7-14)24(27)28/h4-9H,3,10-12H2,1-2H3
InChIKeyURVYMZBOFJPFCL-UHFFFAOYSA-N
XLogP4.55
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl 8-methoxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate
CID 66592540
ethyl 5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-8-methoxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate
CID 58001400
ethyl 3-amino-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 89032908
3-O-ethyl 6-O-methyl 2-[[(Z)-3-(4-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41018027
diethyl 2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4570879
(4-nitrophenyl) 9-[(4-fluorophenyl)methyl]-1-methoxy-5,6,7,8-tetrahydrocarbazole-4-carboxylate
CID 70009114
ethyl (5S)-5-(2,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 7281109
ethyl 5-[4-(naphthalene-1-carbonyloxy)phenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 3775033
6-O-ethyl 3-O-methyl 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 16811092
ethyl 3-(1,3-benzothiazol-2-yl)-2-[(4-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3281197
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596
diethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 12015393

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 5-O-(4-nitrophenyl) 8-methoxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2,5-dicarboxylate?
The IUPAC name of 2-O-ethyl 5-O-(4-nitrophenyl) 8-methoxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2,5-dicarboxylate (CID 11547025) is 2-O-ethyl 5-O-(4-nitrophenyl) 8-methoxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2,5-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 5-O-(4-nitrophenyl) 8-methoxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2,5-dicarboxylate?
The canonical SMILES for 2-O-ethyl 5-O-(4-nitrophenyl) 8-methoxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2,5-dicarboxylate is CCOC(=O)N1CCc2c(sc3c(OC)ccc(C(=O)Oc4ccc([N+](=O)[O-])cc4)c23)C1.
What is the InChIKey of 2-O-ethyl 5-O-(4-nitrophenyl) 8-methoxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2,5-dicarboxylate?
The InChIKey is URVYMZBOFJPFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O7S/c1-3-30-22(26)23-11-10-15-18(12-23)32-20-17(29-2)9-8-16(19(15)20)21(25)31-14-6-4-13(5-7-14)24(27)28/h4-9H,3,10-12H2,1-2H3.
What are the key properties of 2-O-ethyl 5-O-(4-nitrophenyl) 8-methoxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2,5-dicarboxylate?
2-O-ethyl 5-O-(4-nitrophenyl) 8-methoxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2,5-dicarboxylate has a molecular weight of 456.48 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 5-O-(4-nitrophenyl) 8-methoxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2,5-dicarboxylate is sourced from PubChem (CID 11547025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).