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

C17H22N2O4S — CID 651900

IUPAC[1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate
SMILESCCC(OC(=O)c1cc2sccc2n1C)C(=O)NCC1CCCO1
InChIInChI=1S/C17H22N2O4S/c1-3-14(16(20)18-10-11-5-4-7-22-11)23-17(21)13-9-15-12(19(13)2)6-8-24-15/h6,8-9,11,14H,3-5,7,10H2,1-2H3,(H,18,20)
InChIKeyXXVXZSSCNCLSFK-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.47
Rot. Bonds6

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

[1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 651900) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is [1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate
PubChem CID651900
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name[1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate
SMILESCCC(OC(=O)c1cc2sccc2n1C)C(=O)NCC1CCCO1
InChIInChI=1S/C17H22N2O4S/c1-3-14(16(20)18-10-11-5-4-7-22-11)23-17(21)13-9-15-12(19(13)2)6-8-24-15/h6,8-9,11,14H,3-5,7,10H2,1-2H3,(H,18,20)
InChIKeyXXVXZSSCNCLSFK-UHFFFAOYSA-N
XLogP2.47
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of [1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate (CID 651900) is [1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for [1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for [1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate is CCC(OC(=O)c1cc2sccc2n1C)C(=O)NCC1CCCO1.
What is the InChIKey of [1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is XXVXZSSCNCLSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-3-14(16(20)18-10-11-5-4-7-22-11)23-17(21)13-9-15-12(19(13)2)6-8-24-15/h6,8-9,11,14H,3-5,7,10H2,1-2H3,(H,18,20).
What are the key properties of [1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate?
[1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 350.44 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 651900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).