propan-2-yl 6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]thieno[2,3-b]pyrrole-5-carboxylate

C21H24N2O3S — CID 53032898

IUPACpropan-2-yl 6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]thieno[2,3-b]pyrrole-5-carboxylate
SMILESCC(C)OC(=O)c1cc2ccsc2n1CC(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C21H24N2O3S/c1-13(2)15-5-7-17(8-6-15)22-19(24)12-23-18(21(25)26-14(3)4)11-16-9-10-27-20(16)23/h5-11,13-14H,12H2,1-4H3,(H,22,24)
InChIKeySQCRIBWFWLJWTA-UHFFFAOYSA-N
MW384.50 g/mol
LogP5.03
Rot. Bonds6

About propan-2-yl 6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]thieno[2,3-b]pyrrole-5-carboxylate

propan-2-yl 6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]thieno[2,3-b]pyrrole-5-carboxylate (PubChem CID 53032898) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is propan-2-yl 6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]thieno[2,3-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]thieno[2,3-b]pyrrole-5-carboxylate
PubChem CID53032898
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Namepropan-2-yl 6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]thieno[2,3-b]pyrrole-5-carboxylate
SMILESCC(C)OC(=O)c1cc2ccsc2n1CC(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C21H24N2O3S/c1-13(2)15-5-7-17(8-6-15)22-19(24)12-23-18(21(25)26-14(3)4)11-16-9-10-27-20(16)23/h5-11,13-14H,12H2,1-4H3,(H,22,24)
InChIKeySQCRIBWFWLJWTA-UHFFFAOYSA-N
XLogP5.03
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.50
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]thieno[2,3-b]pyrrole-5-carboxylate?
The IUPAC name of propan-2-yl 6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]thieno[2,3-b]pyrrole-5-carboxylate (CID 53032898) is propan-2-yl 6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]thieno[2,3-b]pyrrole-5-carboxylate.
What is the SMILES notation for propan-2-yl 6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]thieno[2,3-b]pyrrole-5-carboxylate?
The canonical SMILES for propan-2-yl 6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]thieno[2,3-b]pyrrole-5-carboxylate is CC(C)OC(=O)c1cc2ccsc2n1CC(=O)Nc1ccc(C(C)C)cc1.
What is the InChIKey of propan-2-yl 6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]thieno[2,3-b]pyrrole-5-carboxylate?
The InChIKey is SQCRIBWFWLJWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-13(2)15-5-7-17(8-6-15)22-19(24)12-23-18(21(25)26-14(3)4)11-16-9-10-27-20(16)23/h5-11,13-14H,12H2,1-4H3,(H,22,24).
What are the key properties of propan-2-yl 6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]thieno[2,3-b]pyrrole-5-carboxylate?
propan-2-yl 6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]thieno[2,3-b]pyrrole-5-carboxylate has a molecular weight of 384.50 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]thieno[2,3-b]pyrrole-5-carboxylate is sourced from PubChem (CID 53032898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).