aniline;methyl 2-thiophen-2-yl-3H-thiophene-2-carboxylate

C16H17NO2S2 — CID 174514294

IUPACaniline;methyl 2-thiophen-2-yl-3H-thiophene-2-carboxylate
SMILESCOC(=O)C1(c2cccs2)CC=CS1.Nc1ccccc1
InChIInChI=1S/C10H10O2S2.C6H7N/c1-12-9(11)10(5-3-7-14-10)8-4-2-6-13-8;7-6-4-2-1-3-5-6/h2-4,6-7H,5H2,1H3;1-5H,7H2
InChIKeyHXGYGLCBJPQQNN-UHFFFAOYSA-N
MW319.45 g/mol
LogP4.04
Rot. Bonds2

About aniline;methyl 2-thiophen-2-yl-3H-thiophene-2-carboxylate

aniline;methyl 2-thiophen-2-yl-3H-thiophene-2-carboxylate (PubChem CID 174514294) has the molecular formula C16H17NO2S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is aniline;methyl 2-thiophen-2-yl-3H-thiophene-2-carboxylate.

Molecular Properties

Compound Nameaniline;methyl 2-thiophen-2-yl-3H-thiophene-2-carboxylate
PubChem CID174514294
Molecular FormulaC16H17NO2S2
Molecular Weight319.45 g/mol
Exact Mass319.07
IUPAC Nameaniline;methyl 2-thiophen-2-yl-3H-thiophene-2-carboxylate
SMILESCOC(=O)C1(c2cccs2)CC=CS1.Nc1ccccc1
InChIInChI=1S/C10H10O2S2.C6H7N/c1-12-9(11)10(5-3-7-14-10)8-4-2-6-13-8;7-6-4-2-1-3-5-6/h2-4,6-7H,5H2,1H3;1-5H,7H2
InChIKeyHXGYGLCBJPQQNN-UHFFFAOYSA-N
XLogP4.04
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of aniline;methyl 2-thiophen-2-yl-3H-thiophene-2-carboxylate?
The IUPAC name of aniline;methyl 2-thiophen-2-yl-3H-thiophene-2-carboxylate (CID 174514294) is aniline;methyl 2-thiophen-2-yl-3H-thiophene-2-carboxylate.
What is the SMILES notation for aniline;methyl 2-thiophen-2-yl-3H-thiophene-2-carboxylate?
The canonical SMILES for aniline;methyl 2-thiophen-2-yl-3H-thiophene-2-carboxylate is COC(=O)C1(c2cccs2)CC=CS1.Nc1ccccc1.
What is the InChIKey of aniline;methyl 2-thiophen-2-yl-3H-thiophene-2-carboxylate?
The InChIKey is HXGYGLCBJPQQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2S2.C6H7N/c1-12-9(11)10(5-3-7-14-10)8-4-2-6-13-8;7-6-4-2-1-3-5-6/h2-4,6-7H,5H2,1H3;1-5H,7H2.
What are the key properties of aniline;methyl 2-thiophen-2-yl-3H-thiophene-2-carboxylate?
aniline;methyl 2-thiophen-2-yl-3H-thiophene-2-carboxylate has a molecular weight of 319.45 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;methyl 2-thiophen-2-yl-3H-thiophene-2-carboxylate is sourced from PubChem (CID 174514294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).