4,5-dimethyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyrrol-1-ylthiophene-3-carboxamide

C21H21N3O2S — CID 24624608

IUPAC4,5-dimethyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyrrol-1-ylthiophene-3-carboxamide
SMILESCc1sc(-n2cccc2)c(C(=O)Nc2ccc(N3CCCC3=O)cc2)c1C
InChIInChI=1S/C21H21N3O2S/c1-14-15(2)27-21(23-11-3-4-12-23)19(14)20(26)22-16-7-9-17(10-8-16)24-13-5-6-18(24)25/h3-4,7-12H,5-6,13H2,1-2H3,(H,22,26)
InChIKeyDSJWIMXYVWLVRB-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.53
Rot. Bonds4

About 4,5-dimethyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyrrol-1-ylthiophene-3-carboxamide

4,5-dimethyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyrrol-1-ylthiophene-3-carboxamide (PubChem CID 24624608) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 4,5-dimethyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyrrol-1-ylthiophene-3-carboxamide.

Molecular Properties

Compound Name4,5-dimethyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyrrol-1-ylthiophene-3-carboxamide
PubChem CID24624608
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name4,5-dimethyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyrrol-1-ylthiophene-3-carboxamide
SMILESCc1sc(-n2cccc2)c(C(=O)Nc2ccc(N3CCCC3=O)cc2)c1C
InChIInChI=1S/C21H21N3O2S/c1-14-15(2)27-21(23-11-3-4-12-23)19(14)20(26)22-16-7-9-17(10-8-16)24-13-5-6-18(24)25/h3-4,7-12H,5-6,13H2,1-2H3,(H,22,26)
InChIKeyDSJWIMXYVWLVRB-UHFFFAOYSA-N
XLogP4.53
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyrrol-1-ylthiophene-3-carboxamide?
The IUPAC name of 4,5-dimethyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyrrol-1-ylthiophene-3-carboxamide (CID 24624608) is 4,5-dimethyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyrrol-1-ylthiophene-3-carboxamide.
What is the SMILES notation for 4,5-dimethyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyrrol-1-ylthiophene-3-carboxamide?
The canonical SMILES for 4,5-dimethyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyrrol-1-ylthiophene-3-carboxamide is Cc1sc(-n2cccc2)c(C(=O)Nc2ccc(N3CCCC3=O)cc2)c1C.
What is the InChIKey of 4,5-dimethyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyrrol-1-ylthiophene-3-carboxamide?
The InChIKey is DSJWIMXYVWLVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-14-15(2)27-21(23-11-3-4-12-23)19(14)20(26)22-16-7-9-17(10-8-16)24-13-5-6-18(24)25/h3-4,7-12H,5-6,13H2,1-2H3,(H,22,26).
What are the key properties of 4,5-dimethyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyrrol-1-ylthiophene-3-carboxamide?
4,5-dimethyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyrrol-1-ylthiophene-3-carboxamide has a molecular weight of 379.49 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyrrol-1-ylthiophene-3-carboxamide is sourced from PubChem (CID 24624608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).