methyl 3-nitro-5-(6-oxo-4,5-dihydrothieno[2,3-c]pyrrol-2-yl)benzoate

C14H10N2O5S — CID 167785734

IUPACmethyl 3-nitro-5-(6-oxo-4,5-dihydrothieno[2,3-c]pyrrol-2-yl)benzoate
SMILESCOC(=O)c1cc(-c2cc3c(s2)C(=O)NC3)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H10N2O5S/c1-21-14(18)8-2-7(3-10(4-8)16(19)20)11-5-9-6-15-13(17)12(9)22-11/h2-5H,6H2,1H3,(H,15,17)
InChIKeyYODBIBVJEHDGST-UHFFFAOYSA-N
MW318.31 g/mol
LogP2.35
Rot. Bonds3

About methyl 3-nitro-5-(6-oxo-4,5-dihydrothieno[2,3-c]pyrrol-2-yl)benzoate

methyl 3-nitro-5-(6-oxo-4,5-dihydrothieno[2,3-c]pyrrol-2-yl)benzoate (PubChem CID 167785734) has the molecular formula C14H10N2O5S and a molecular weight of 318.31 g/mol. Its IUPAC name is methyl 3-nitro-5-(6-oxo-4,5-dihydrothieno[2,3-c]pyrrol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-5-(6-oxo-4,5-dihydrothieno[2,3-c]pyrrol-2-yl)benzoate
PubChem CID167785734
Molecular FormulaC14H10N2O5S
Molecular Weight318.31 g/mol
Exact Mass318.03
IUPAC Namemethyl 3-nitro-5-(6-oxo-4,5-dihydrothieno[2,3-c]pyrrol-2-yl)benzoate
SMILESCOC(=O)c1cc(-c2cc3c(s2)C(=O)NC3)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H10N2O5S/c1-21-14(18)8-2-7(3-10(4-8)16(19)20)11-5-9-6-15-13(17)12(9)22-11/h2-5H,6H2,1H3,(H,15,17)
InChIKeyYODBIBVJEHDGST-UHFFFAOYSA-N
XLogP2.35
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 52.35
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'}

Analyze methyl 3-nitro-5-(6-oxo-4,5-dihydrothieno[2,3-c]pyrrol-2-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(3-chlorothiophen-2-yl)-5-nitrobenzoate
CID 107361313
methyl 3-(4-chlorophenyl)-5-nitrobenzoate
CID 625971
methyl 3-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitrobenzoate
CID 167798872
methyl 3-(3-chloro-5-fluorophenyl)-5-nitrobenzoate
CID 75488454
methyl 3-(2-fluoro-5-methylphenyl)-5-nitrobenzoate
CID 115512386
methyl 3-nitro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134630376
methyl 3-(3-methyl-4-pyridinyl)-5-nitrobenzoate
CID 115512519
methyl 3-(hydroxymethyl)-5-nitrobenzoate
CID 10703703
potassium trifluoro-(3-methoxycarbonyl-5-nitrophenyl)boranuide
CID 44717221
methyl 3-chlorosulfonyl-5-nitrobenzoate
CID 43436723
methyl 3-(4-fluoro-2-methylphenyl)-5-nitrobenzoate
CID 115512405
methyl 3-(methoxycarbamoyl)-5-nitrobenzoate
CID 33100164

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-5-(6-oxo-4,5-dihydrothieno[2,3-c]pyrrol-2-yl)benzoate?
The IUPAC name of methyl 3-nitro-5-(6-oxo-4,5-dihydrothieno[2,3-c]pyrrol-2-yl)benzoate (CID 167785734) is methyl 3-nitro-5-(6-oxo-4,5-dihydrothieno[2,3-c]pyrrol-2-yl)benzoate.
What is the SMILES notation for methyl 3-nitro-5-(6-oxo-4,5-dihydrothieno[2,3-c]pyrrol-2-yl)benzoate?
The canonical SMILES for methyl 3-nitro-5-(6-oxo-4,5-dihydrothieno[2,3-c]pyrrol-2-yl)benzoate is COC(=O)c1cc(-c2cc3c(s2)C(=O)NC3)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-5-(6-oxo-4,5-dihydrothieno[2,3-c]pyrrol-2-yl)benzoate?
The InChIKey is YODBIBVJEHDGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O5S/c1-21-14(18)8-2-7(3-10(4-8)16(19)20)11-5-9-6-15-13(17)12(9)22-11/h2-5H,6H2,1H3,(H,15,17).
What are the key properties of methyl 3-nitro-5-(6-oxo-4,5-dihydrothieno[2,3-c]pyrrol-2-yl)benzoate?
methyl 3-nitro-5-(6-oxo-4,5-dihydrothieno[2,3-c]pyrrol-2-yl)benzoate has a molecular weight of 318.31 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-5-(6-oxo-4,5-dihydrothieno[2,3-c]pyrrol-2-yl)benzoate is sourced from PubChem (CID 167785734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).