4-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydrothieno[3,2-b]pyrrole-2-carboxylic acid

C12H15NO4S — CID 82379361

IUPAC4-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydrothieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCc2sc(C(=O)O)cc21
InChIInChI=1S/C12H15NO4S/c1-12(2,3)17-11(16)13-5-4-8-7(13)6-9(18-8)10(14)15/h6H,4-5H2,1-3H3,(H,14,15)
InChIKeyOYSQLONLVJUCKH-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.74
Rot. Bonds1

About 4-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydrothieno[3,2-b]pyrrole-2-carboxylic acid

4-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydrothieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 82379361) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydrothieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydrothieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID82379361
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name4-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydrothieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCc2sc(C(=O)O)cc21
InChIInChI=1S/C12H15NO4S/c1-12(2,3)17-11(16)13-5-4-8-7(13)6-9(18-8)10(14)15/h6H,4-5H2,1-3H3,(H,14,15)
InChIKeyOYSQLONLVJUCKH-UHFFFAOYSA-N
XLogP2.74
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid
CID 82379362
tert-butyl 5-methyl-2,3-dihydroindole-1-carboxylate
CID 10657293
tert-butyl 6-fluoro-5-formyl-2,3-dihydroindole-1-carboxylate
CID 82624854
tert-butyl 2,3-dihydropyrrolo[3,2-c]pyridine-1-carboxylate
CID 11020412
tert-butyl 5-methoxy-2,3-dihydroindole-1-carboxylate
CID 10514762
tert-butyl 6-amino-5-hydroxy-2,3-dihydroindole-1-carboxylate
CID 82382818
tert-butyl 6-amino-5-methyl-2,3-dihydroindole-1-carboxylate
CID 83212361
tert-butyl 2-acetyl-5,6-dihydrofuro[3,2-b]pyrrole-4-carboxylate
CID 82382571
tert-butyl 4-oxo-6-propan-2-yl-2,3-dihydroquinoline-1-carboxylate
CID 57366383
tert-butyl 6-bromo-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 121207730
tert-butyl 5-[benzoyl(methyl)amino]-2,3-dihydroindole-1-carboxylate
CID 66891736
tert-butyl 6-benzyl-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate
CID 86723941

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydrothieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydrothieno[3,2-b]pyrrole-2-carboxylic acid (CID 82379361) is 4-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydrothieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydrothieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydrothieno[3,2-b]pyrrole-2-carboxylic acid is CC(C)(C)OC(=O)N1CCc2sc(C(=O)O)cc21.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydrothieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is OYSQLONLVJUCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-12(2,3)17-11(16)13-5-4-8-7(13)6-9(18-8)10(14)15/h6H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 4-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydrothieno[3,2-b]pyrrole-2-carboxylic acid?
4-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydrothieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 269.32 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydrothieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 82379361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).