[3-methyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate

C18H24N2O4S — CID 653323

IUPAC[3-methyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate
SMILESCC(C)C(OC(=O)c1cc2sccc2n1C)C(=O)NCC1CCCO1
InChIInChI=1S/C18H24N2O4S/c1-11(2)16(17(21)19-10-12-5-4-7-23-12)24-18(22)14-9-15-13(20(14)3)6-8-25-15/h6,8-9,11-12,16H,4-5,7,10H2,1-3H3,(H,19,21)
InChIKeyABXDMCJXFUNBAS-UHFFFAOYSA-N
MW364.47 g/mol
LogP2.72
Rot. Bonds6

About [3-methyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate

[3-methyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 653323) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is [3-methyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Name[3-methyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate
PubChem CID653323
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name[3-methyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate
SMILESCC(C)C(OC(=O)c1cc2sccc2n1C)C(=O)NCC1CCCO1
InChIInChI=1S/C18H24N2O4S/c1-11(2)16(17(21)19-10-12-5-4-7-23-12)24-18(22)14-9-15-13(20(14)3)6-8-25-15/h6,8-9,11-12,16H,4-5,7,10H2,1-3H3,(H,19,21)
InChIKeyABXDMCJXFUNBAS-UHFFFAOYSA-N
XLogP2.72
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of [3-methyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate (CID 653323) is [3-methyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for [3-methyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for [3-methyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate is CC(C)C(OC(=O)c1cc2sccc2n1C)C(=O)NCC1CCCO1.
What is the InChIKey of [3-methyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is ABXDMCJXFUNBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-11(2)16(17(21)19-10-12-5-4-7-23-12)24-18(22)14-9-15-13(20(14)3)6-8-25-15/h6,8-9,11-12,16H,4-5,7,10H2,1-3H3,(H,19,21).
What are the key properties of [3-methyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate?
[3-methyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 364.47 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 653323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).