(2S,4R)-N-ethyl-1-(3-methylsulfanylpropyl)-4-(thiophene-3-carbonylamino)pyrrolidine-2-carboxamide

C16H25N3O2S2 — CID 72854203

IUPAC(2S,4R)-N-ethyl-1-(3-methylsulfanylpropyl)-4-(thiophene-3-carbonylamino)pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@@H](NC(=O)c2ccsc2)CN1CCCSC
InChIInChI=1S/C16H25N3O2S2/c1-3-17-16(21)14-9-13(10-19(14)6-4-7-22-2)18-15(20)12-5-8-23-11-12/h5,8,11,13-14H,3-4,6-7,9-10H2,1-2H3,(H,17,21)(H,18,20)/t13-,14+/m1/s1
InChIKeyRNAWRUYKTJXBFJ-KGLIPLIRSA-N
MW355.53 g/mol
LogP1.81
Rot. Bonds8

About (2S,4R)-N-ethyl-1-(3-methylsulfanylpropyl)-4-(thiophene-3-carbonylamino)pyrrolidine-2-carboxamide

(2S,4R)-N-ethyl-1-(3-methylsulfanylpropyl)-4-(thiophene-3-carbonylamino)pyrrolidine-2-carboxamide (PubChem CID 72854203) has the molecular formula C16H25N3O2S2 and a molecular weight of 355.53 g/mol. Its IUPAC name is (2S,4R)-N-ethyl-1-(3-methylsulfanylpropyl)-4-(thiophene-3-carbonylamino)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-ethyl-1-(3-methylsulfanylpropyl)-4-(thiophene-3-carbonylamino)pyrrolidine-2-carboxamide
PubChem CID72854203
Molecular FormulaC16H25N3O2S2
Molecular Weight355.53 g/mol
Exact Mass355.14
IUPAC Name(2S,4R)-N-ethyl-1-(3-methylsulfanylpropyl)-4-(thiophene-3-carbonylamino)pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@@H](NC(=O)c2ccsc2)CN1CCCSC
InChIInChI=1S/C16H25N3O2S2/c1-3-17-16(21)14-9-13(10-19(14)6-4-7-22-2)18-15(20)12-5-8-23-11-12/h5,8,11,13-14H,3-4,6-7,9-10H2,1-2H3,(H,17,21)(H,18,20)/t13-,14+/m1/s1
InChIKeyRNAWRUYKTJXBFJ-KGLIPLIRSA-N
XLogP1.81
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-ethyl-1-(3-methylsulfanylpropyl)-4-(thiophene-3-carbonylamino)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-ethyl-1-(3-methylsulfanylpropyl)-4-(thiophene-3-carbonylamino)pyrrolidine-2-carboxamide (CID 72854203) is (2S,4R)-N-ethyl-1-(3-methylsulfanylpropyl)-4-(thiophene-3-carbonylamino)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-ethyl-1-(3-methylsulfanylpropyl)-4-(thiophene-3-carbonylamino)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-ethyl-1-(3-methylsulfanylpropyl)-4-(thiophene-3-carbonylamino)pyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1C[C@@H](NC(=O)c2ccsc2)CN1CCCSC.
What is the InChIKey of (2S,4R)-N-ethyl-1-(3-methylsulfanylpropyl)-4-(thiophene-3-carbonylamino)pyrrolidine-2-carboxamide?
The InChIKey is RNAWRUYKTJXBFJ-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H25N3O2S2/c1-3-17-16(21)14-9-13(10-19(14)6-4-7-22-2)18-15(20)12-5-8-23-11-12/h5,8,11,13-14H,3-4,6-7,9-10H2,1-2H3,(H,17,21)(H,18,20)/t13-,14+/m1/s1.
What are the key properties of (2S,4R)-N-ethyl-1-(3-methylsulfanylpropyl)-4-(thiophene-3-carbonylamino)pyrrolidine-2-carboxamide?
(2S,4R)-N-ethyl-1-(3-methylsulfanylpropyl)-4-(thiophene-3-carbonylamino)pyrrolidine-2-carboxamide has a molecular weight of 355.53 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-ethyl-1-(3-methylsulfanylpropyl)-4-(thiophene-3-carbonylamino)pyrrolidine-2-carboxamide is sourced from PubChem (CID 72854203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).