methyl 4-(tert-butylcarbamoyl)-6H-thieno[2,3-b]pyrrole-5-carboxylate

C13H16N2O3S — CID 13067953

IUPACmethyl 4-(tert-butylcarbamoyl)-6H-thieno[2,3-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1[nH]c2sccc2c1C(=O)NC(C)(C)C
InChIInChI=1S/C13H16N2O3S/c1-13(2,3)15-10(16)8-7-5-6-19-11(7)14-9(8)12(17)18-4/h5-6,14H,1-4H3,(H,15,16)
InChIKeyXGAAOWMTDMNKJN-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.54
Rot. Bonds2

About methyl 4-(tert-butylcarbamoyl)-6H-thieno[2,3-b]pyrrole-5-carboxylate

methyl 4-(tert-butylcarbamoyl)-6H-thieno[2,3-b]pyrrole-5-carboxylate (PubChem CID 13067953) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is methyl 4-(tert-butylcarbamoyl)-6H-thieno[2,3-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(tert-butylcarbamoyl)-6H-thieno[2,3-b]pyrrole-5-carboxylate
PubChem CID13067953
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Namemethyl 4-(tert-butylcarbamoyl)-6H-thieno[2,3-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1[nH]c2sccc2c1C(=O)NC(C)(C)C
InChIInChI=1S/C13H16N2O3S/c1-13(2,3)15-10(16)8-7-5-6-19-11(7)14-9(8)12(17)18-4/h5-6,14H,1-4H3,(H,15,16)
InChIKeyXGAAOWMTDMNKJN-UHFFFAOYSA-N
XLogP2.54
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(tert-butylcarbamoyl)-6H-thieno[2,3-b]pyrrole-5-carboxylate?
The IUPAC name of methyl 4-(tert-butylcarbamoyl)-6H-thieno[2,3-b]pyrrole-5-carboxylate (CID 13067953) is methyl 4-(tert-butylcarbamoyl)-6H-thieno[2,3-b]pyrrole-5-carboxylate.
What is the SMILES notation for methyl 4-(tert-butylcarbamoyl)-6H-thieno[2,3-b]pyrrole-5-carboxylate?
The canonical SMILES for methyl 4-(tert-butylcarbamoyl)-6H-thieno[2,3-b]pyrrole-5-carboxylate is COC(=O)c1[nH]c2sccc2c1C(=O)NC(C)(C)C.
What is the InChIKey of methyl 4-(tert-butylcarbamoyl)-6H-thieno[2,3-b]pyrrole-5-carboxylate?
The InChIKey is XGAAOWMTDMNKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-13(2,3)15-10(16)8-7-5-6-19-11(7)14-9(8)12(17)18-4/h5-6,14H,1-4H3,(H,15,16).
What are the key properties of methyl 4-(tert-butylcarbamoyl)-6H-thieno[2,3-b]pyrrole-5-carboxylate?
methyl 4-(tert-butylcarbamoyl)-6H-thieno[2,3-b]pyrrole-5-carboxylate has a molecular weight of 280.35 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(tert-butylcarbamoyl)-6H-thieno[2,3-b]pyrrole-5-carboxylate is sourced from PubChem (CID 13067953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).