methyl 4-nitro-5-(2-pyridin-3-ylethenyl)thiophene-2-carboxylate

C13H10N2O4S — CID 75312460

IUPACmethyl 4-nitro-5-(2-pyridin-3-ylethenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(C=Cc2cccnc2)s1
InChIInChI=1S/C13H10N2O4S/c1-19-13(16)12-7-10(15(17)18)11(20-12)5-4-9-3-2-6-14-8-9/h2-8H,1H3
InChIKeyBEFTXFQESQZXNZ-UHFFFAOYSA-N
MW290.30 g/mol
LogP3.01
Rot. Bonds4

About methyl 4-nitro-5-(2-pyridin-3-ylethenyl)thiophene-2-carboxylate

methyl 4-nitro-5-(2-pyridin-3-ylethenyl)thiophene-2-carboxylate (PubChem CID 75312460) has the molecular formula C13H10N2O4S and a molecular weight of 290.30 g/mol. Its IUPAC name is methyl 4-nitro-5-(2-pyridin-3-ylethenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-nitro-5-(2-pyridin-3-ylethenyl)thiophene-2-carboxylate
PubChem CID75312460
Molecular FormulaC13H10N2O4S
Molecular Weight290.30 g/mol
Exact Mass290.04
IUPAC Namemethyl 4-nitro-5-(2-pyridin-3-ylethenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(C=Cc2cccnc2)s1
InChIInChI=1S/C13H10N2O4S/c1-19-13(16)12-7-10(15(17)18)11(20-12)5-4-9-3-2-6-14-8-9/h2-8H,1H3
InChIKeyBEFTXFQESQZXNZ-UHFFFAOYSA-N
XLogP3.01
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 53.01
H-Bond Donors ≤ 50
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 4-nitro-5-(2-pyridin-3-ylethenyl)thiophene-2-carboxylate 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

3-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]pyridine
CID 22285183
methyl 2-nitro-5-[(E)-2-phenylethenyl]benzoate
CID 5383028
methyl 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitrothiophene-2-carboxylate
CID 46932421
methyl 4-nitro-5-(2-phenylethyl)thiophene-2-carboxylate
CID 141109635
methyl N-[(E)-2-pyridin-3-ylethenyl]carbamate
CID 22096594
3-[(Z)-2-pyridin-3-ylethenyl]phenol
CID 70505429
methyl 4-bromo-5-pyridin-3-ylthiophene-2-carboxylate
CID 165446791
methyl (E)-4-pyridin-3-ylbut-3-enoate
CID 11513847
3-[(E)-2-[3,5-bis[(E)-2-pyridin-3-ylethenyl]phenyl]ethenyl]pyridine
CID 175663425
3-[(E)-2-pyridin-3-ylethenyl]pyridine;zinc
CID 175746701
methyl 5-(pyridin-3-ylmethoxy)-1-benzothiophene-2-carboxylate
CID 54467787
5-nitro-2-(2-pyridin-3-ylethenyl)pyridine
CID 91941399

Frequently Asked Questions

What is the IUPAC name of methyl 4-nitro-5-(2-pyridin-3-ylethenyl)thiophene-2-carboxylate?
The IUPAC name of methyl 4-nitro-5-(2-pyridin-3-ylethenyl)thiophene-2-carboxylate (CID 75312460) is methyl 4-nitro-5-(2-pyridin-3-ylethenyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-nitro-5-(2-pyridin-3-ylethenyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 4-nitro-5-(2-pyridin-3-ylethenyl)thiophene-2-carboxylate is COC(=O)c1cc([N+](=O)[O-])c(C=Cc2cccnc2)s1.
What is the InChIKey of methyl 4-nitro-5-(2-pyridin-3-ylethenyl)thiophene-2-carboxylate?
The InChIKey is BEFTXFQESQZXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4S/c1-19-13(16)12-7-10(15(17)18)11(20-12)5-4-9-3-2-6-14-8-9/h2-8H,1H3.
What are the key properties of methyl 4-nitro-5-(2-pyridin-3-ylethenyl)thiophene-2-carboxylate?
methyl 4-nitro-5-(2-pyridin-3-ylethenyl)thiophene-2-carboxylate has a molecular weight of 290.30 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-nitro-5-(2-pyridin-3-ylethenyl)thiophene-2-carboxylate is sourced from PubChem (CID 75312460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).