methyl 3-(4-aminophenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylate

C14H12N2O2S — CID 155962572

IUPACmethyl 3-(4-aminophenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2scc(-c3ccc(N)cc3)c2[nH]1
InChIInChI=1S/C14H12N2O2S/c1-18-14(17)11-6-12-13(16-11)10(7-19-12)8-2-4-9(15)5-3-8/h2-7,16H,15H2,1H3
InChIKeyVCVBNUFKKJNAIN-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.27
Rot. Bonds2

About methyl 3-(4-aminophenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylate

methyl 3-(4-aminophenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 155962572) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is methyl 3-(4-aminophenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-aminophenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylate
PubChem CID155962572
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Namemethyl 3-(4-aminophenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2scc(-c3ccc(N)cc3)c2[nH]1
InChIInChI=1S/C14H12N2O2S/c1-18-14(17)11-6-12-13(16-11)10(7-19-12)8-2-4-9(15)5-3-8/h2-7,16H,15H2,1H3
InChIKeyVCVBNUFKKJNAIN-UHFFFAOYSA-N
XLogP3.27
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-aminophenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of methyl 3-(4-aminophenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylate (CID 155962572) is methyl 3-(4-aminophenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for methyl 3-(4-aminophenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for methyl 3-(4-aminophenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylate is COC(=O)c1cc2scc(-c3ccc(N)cc3)c2[nH]1.
What is the InChIKey of methyl 3-(4-aminophenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is VCVBNUFKKJNAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S/c1-18-14(17)11-6-12-13(16-11)10(7-19-12)8-2-4-9(15)5-3-8/h2-7,16H,15H2,1H3.
What are the key properties of methyl 3-(4-aminophenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylate?
methyl 3-(4-aminophenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 272.33 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-aminophenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 155962572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).