2-(2-oxopyrrolidin-1-yl)ethyl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate

C21H25N3O5S — CID 3243185

IUPAC2-(2-oxopyrrolidin-1-yl)ethyl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate
SMILESCCC(Sc1ncccc1C(=O)OCCN1CCCC1=O)C(=O)NCc1ccco1
InChIInChI=1S/C21H25N3O5S/c1-2-17(19(26)23-14-15-6-5-12-28-15)30-20-16(7-3-9-22-20)21(27)29-13-11-24-10-4-8-18(24)25/h3,5-7,9,12,17H,2,4,8,10-11,13-14H2,1H3,(H,23,26)
InChIKeyDPZUDUVBAJIZFJ-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.64
Rot. Bonds10

About 2-(2-oxopyrrolidin-1-yl)ethyl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate

2-(2-oxopyrrolidin-1-yl)ethyl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate (PubChem CID 3243185) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is 2-(2-oxopyrrolidin-1-yl)ethyl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name2-(2-oxopyrrolidin-1-yl)ethyl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate
PubChem CID3243185
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name2-(2-oxopyrrolidin-1-yl)ethyl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate
SMILESCCC(Sc1ncccc1C(=O)OCCN1CCCC1=O)C(=O)NCc1ccco1
InChIInChI=1S/C21H25N3O5S/c1-2-17(19(26)23-14-15-6-5-12-28-15)30-20-16(7-3-9-22-20)21(27)29-13-11-24-10-4-8-18(24)25/h3,5-7,9,12,17H,2,4,8,10-11,13-14H2,1H3,(H,23,26)
InChIKeyDPZUDUVBAJIZFJ-UHFFFAOYSA-N
XLogP2.64
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxopyrrolidin-1-yl)ethyl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate?
The IUPAC name of 2-(2-oxopyrrolidin-1-yl)ethyl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate (CID 3243185) is 2-(2-oxopyrrolidin-1-yl)ethyl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for 2-(2-oxopyrrolidin-1-yl)ethyl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for 2-(2-oxopyrrolidin-1-yl)ethyl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate is CCC(Sc1ncccc1C(=O)OCCN1CCCC1=O)C(=O)NCc1ccco1.
What is the InChIKey of 2-(2-oxopyrrolidin-1-yl)ethyl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate?
The InChIKey is DPZUDUVBAJIZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-2-17(19(26)23-14-15-6-5-12-28-15)30-20-16(7-3-9-22-20)21(27)29-13-11-24-10-4-8-18(24)25/h3,5-7,9,12,17H,2,4,8,10-11,13-14H2,1H3,(H,23,26).
What are the key properties of 2-(2-oxopyrrolidin-1-yl)ethyl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate?
2-(2-oxopyrrolidin-1-yl)ethyl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate has a molecular weight of 431.51 g/mol, XLogP of 2.64, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxopyrrolidin-1-yl)ethyl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 3243185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).