(1S,4R)-1-[2-(acetylsulfanylmethyl)butanoyl]-2-methyl-4-thiophen-3-ylpyrrolidin-1-ium-1-carboxylic acid

C17H24NO4S2+ — CID 57213867

IUPAC(1S,4R)-1-[2-(acetylsulfanylmethyl)butanoyl]-2-methyl-4-thiophen-3-ylpyrrolidin-1-ium-1-carboxylic acid
SMILESCCC(CSC(C)=O)C(=O)[N@+]1(C(=O)O)C[C@@H](c2ccsc2)CC1C
InChIInChI=1S/C17H23NO4S2/c1-4-13(10-24-12(3)19)16(20)18(17(21)22)8-15(7-11(18)2)14-5-6-23-9-14/h5-6,9,11,13,15H,4,7-8,10H2,1-3H3/p+1/t11?,13?,15-,18-/m0/s1
InChIKeyXNDAPOMQQQZWLL-ADMMCVQASA-O
MW370.52 g/mol
LogP3.95
Rot. Bonds5

About (1S,4R)-1-[2-(acetylsulfanylmethyl)butanoyl]-2-methyl-4-thiophen-3-ylpyrrolidin-1-ium-1-carboxylic acid

(1S,4R)-1-[2-(acetylsulfanylmethyl)butanoyl]-2-methyl-4-thiophen-3-ylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57213867) has the molecular formula C17H24NO4S2+ and a molecular weight of 370.52 g/mol. Its IUPAC name is (1S,4R)-1-[2-(acetylsulfanylmethyl)butanoyl]-2-methyl-4-thiophen-3-ylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-1-[2-(acetylsulfanylmethyl)butanoyl]-2-methyl-4-thiophen-3-ylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57213867
Molecular FormulaC17H24NO4S2+
Molecular Weight370.52 g/mol
Exact Mass370.11
IUPAC Name(1S,4R)-1-[2-(acetylsulfanylmethyl)butanoyl]-2-methyl-4-thiophen-3-ylpyrrolidin-1-ium-1-carboxylic acid
SMILESCCC(CSC(C)=O)C(=O)[N@+]1(C(=O)O)C[C@@H](c2ccsc2)CC1C
InChIInChI=1S/C17H23NO4S2/c1-4-13(10-24-12(3)19)16(20)18(17(21)22)8-15(7-11(18)2)14-5-6-23-9-14/h5-6,9,11,13,15H,4,7-8,10H2,1-3H3/p+1/t11?,13?,15-,18-/m0/s1
InChIKeyXNDAPOMQQQZWLL-ADMMCVQASA-O
XLogP3.95
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1-[2-(acetylsulfanylmethyl)butanoyl]-2-methyl-4-thiophen-3-ylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1S,4R)-1-[2-(acetylsulfanylmethyl)butanoyl]-2-methyl-4-thiophen-3-ylpyrrolidin-1-ium-1-carboxylic acid (CID 57213867) is (1S,4R)-1-[2-(acetylsulfanylmethyl)butanoyl]-2-methyl-4-thiophen-3-ylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1S,4R)-1-[2-(acetylsulfanylmethyl)butanoyl]-2-methyl-4-thiophen-3-ylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1S,4R)-1-[2-(acetylsulfanylmethyl)butanoyl]-2-methyl-4-thiophen-3-ylpyrrolidin-1-ium-1-carboxylic acid is CCC(CSC(C)=O)C(=O)[N@+]1(C(=O)O)C[C@@H](c2ccsc2)CC1C.
What is the InChIKey of (1S,4R)-1-[2-(acetylsulfanylmethyl)butanoyl]-2-methyl-4-thiophen-3-ylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is XNDAPOMQQQZWLL-ADMMCVQASA-O. The full InChI is InChI=1S/C17H23NO4S2/c1-4-13(10-24-12(3)19)16(20)18(17(21)22)8-15(7-11(18)2)14-5-6-23-9-14/h5-6,9,11,13,15H,4,7-8,10H2,1-3H3/p+1/t11?,13?,15-,18-/m0/s1.
What are the key properties of (1S,4R)-1-[2-(acetylsulfanylmethyl)butanoyl]-2-methyl-4-thiophen-3-ylpyrrolidin-1-ium-1-carboxylic acid?
(1S,4R)-1-[2-(acetylsulfanylmethyl)butanoyl]-2-methyl-4-thiophen-3-ylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 370.52 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1-[2-(acetylsulfanylmethyl)butanoyl]-2-methyl-4-thiophen-3-ylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57213867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).