(2S)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

C21H25N3O3S — CID 9362007

IUPAC(2S)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCc1cc(C)c(NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)c2cccs2)c(C)c1
InChIInChI=1S/C21H25N3O3S/c1-13-10-14(2)19(15(3)11-13)23-18(25)12-22-20(26)16-6-4-8-24(16)21(27)17-7-5-9-28-17/h5,7,9-11,16H,4,6,8,12H2,1-3H3,(H,22,26)(H,23,25)/t16-/m0/s1
InChIKeyKXAUUBJAJKXQQH-INIZCTEOSA-N
MW399.52 g/mol
LogP3.03
Rot. Bonds5

About (2S)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

(2S)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 9362007) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is (2S)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID9362007
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name(2S)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCc1cc(C)c(NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)c2cccs2)c(C)c1
InChIInChI=1S/C21H25N3O3S/c1-13-10-14(2)19(15(3)11-13)23-18(25)12-22-20(26)16-6-4-8-24(16)21(27)17-7-5-9-28-17/h5,7,9-11,16H,4,6,8,12H2,1-3H3,(H,22,26)(H,23,25)/t16-/m0/s1
InChIKeyKXAUUBJAJKXQQH-INIZCTEOSA-N
XLogP3.03
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 9362007) is (2S)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is Cc1cc(C)c(NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)c2cccs2)c(C)c1.
What is the InChIKey of (2S)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is KXAUUBJAJKXQQH-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-13-10-14(2)19(15(3)11-13)23-18(25)12-22-20(26)16-6-4-8-24(16)21(27)17-7-5-9-28-17/h5,7,9-11,16H,4,6,8,12H2,1-3H3,(H,22,26)(H,23,25)/t16-/m0/s1.
What are the key properties of (2S)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
(2S)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 399.52 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 9362007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).