prop-2-enyl 4-acetylsulfanyl-2-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]pyrrolidine-1-carboxylate

C16H26N6O3S2 — CID 142661402

IUPACprop-2-enyl 4-acetylsulfanyl-2-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CC(SC(C)=O)CC1CSc1nnnn1CCN(C)C
InChIInChI=1S/C16H26N6O3S2/c1-5-8-25-16(24)21-10-14(27-12(2)23)9-13(21)11-26-15-17-18-19-22(15)7-6-20(3)4/h5,13-14H,1,6-11H2,2-4H3
InChIKeyIHMRTRRWCZLNLB-UHFFFAOYSA-N
MW414.56 g/mol
LogP1.37
Rot. Bonds9

About prop-2-enyl 4-acetylsulfanyl-2-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]pyrrolidine-1-carboxylate

prop-2-enyl 4-acetylsulfanyl-2-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]pyrrolidine-1-carboxylate (PubChem CID 142661402) has the molecular formula C16H26N6O3S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is prop-2-enyl 4-acetylsulfanyl-2-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-acetylsulfanyl-2-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]pyrrolidine-1-carboxylate
PubChem CID142661402
Molecular FormulaC16H26N6O3S2
Molecular Weight414.56 g/mol
Exact Mass414.15
IUPAC Nameprop-2-enyl 4-acetylsulfanyl-2-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CC(SC(C)=O)CC1CSc1nnnn1CCN(C)C
InChIInChI=1S/C16H26N6O3S2/c1-5-8-25-16(24)21-10-14(27-12(2)23)9-13(21)11-26-15-17-18-19-22(15)7-6-20(3)4/h5,13-14H,1,6-11H2,2-4H3
InChIKeyIHMRTRRWCZLNLB-UHFFFAOYSA-N
XLogP1.37
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-acetylsulfanyl-2-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl 4-acetylsulfanyl-2-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]pyrrolidine-1-carboxylate (CID 142661402) is prop-2-enyl 4-acetylsulfanyl-2-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl 4-acetylsulfanyl-2-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl 4-acetylsulfanyl-2-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]pyrrolidine-1-carboxylate is C=CCOC(=O)N1CC(SC(C)=O)CC1CSc1nnnn1CCN(C)C.
What is the InChIKey of prop-2-enyl 4-acetylsulfanyl-2-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]pyrrolidine-1-carboxylate?
The InChIKey is IHMRTRRWCZLNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O3S2/c1-5-8-25-16(24)21-10-14(27-12(2)23)9-13(21)11-26-15-17-18-19-22(15)7-6-20(3)4/h5,13-14H,1,6-11H2,2-4H3.
What are the key properties of prop-2-enyl 4-acetylsulfanyl-2-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]pyrrolidine-1-carboxylate?
prop-2-enyl 4-acetylsulfanyl-2-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]pyrrolidine-1-carboxylate has a molecular weight of 414.56 g/mol, XLogP of 1.37, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-acetylsulfanyl-2-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142661402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).