O-(2-methylpropyl) 5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carbothioate

C17H19NO2S2 — CID 54066336

IUPACO-(2-methylpropyl) 5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carbothioate
SMILESCC(C)COC(=S)C1CCn2c(C(=O)c3cccs3)ccc21
InChIInChI=1S/C17H19NO2S2/c1-11(2)10-20-17(21)12-7-8-18-13(12)5-6-14(18)16(19)15-4-3-9-22-15/h3-6,9,11-12H,7-8,10H2,1-2H3
InChIKeyMDGCYQUWIDOPCS-UHFFFAOYSA-N
MW333.48 g/mol
LogP4.27
Rot. Bonds5

About O-(2-methylpropyl) 5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carbothioate

O-(2-methylpropyl) 5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carbothioate (PubChem CID 54066336) has the molecular formula C17H19NO2S2 and a molecular weight of 333.48 g/mol. Its IUPAC name is O-(2-methylpropyl) 5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carbothioate.

Molecular Properties

Compound NameO-(2-methylpropyl) 5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carbothioate
PubChem CID54066336
Molecular FormulaC17H19NO2S2
Molecular Weight333.48 g/mol
Exact Mass333.09
IUPAC NameO-(2-methylpropyl) 5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carbothioate
SMILESCC(C)COC(=S)C1CCn2c(C(=O)c3cccs3)ccc21
InChIInChI=1S/C17H19NO2S2/c1-11(2)10-20-17(21)12-7-8-18-13(12)5-6-14(18)16(19)15-4-3-9-22-15/h3-6,9,11-12H,7-8,10H2,1-2H3
InChIKeyMDGCYQUWIDOPCS-UHFFFAOYSA-N
XLogP4.27
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxypropyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 129318720
ethyl 2-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)amino]-4-methylpentanoate
CID 44581858
ethyl 2-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)amino]acetate
CID 25148271
2-methylpropyl N-(2-oxo-2-thiophen-2-ylethyl)carbamate
CID 70634885
ethyl (2S,3S)-2-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)amino]-3-methylpentanoate
CID 25148351
methyl 6-prop-2-enylsulfinyl-5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 70451010
2-methylpropyl N-(2,2-dimethyl-1-thiophen-2-ylpropylidene)carbamate
CID 72612293
methyl 5-(4-hydroxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 118604668
2-methylpropyl 2-amino-4-thiophen-2-ylthiophene-3-carboxylate
CID 82056962
propan-2-amine;thiophene-2-carboxylic acid
CID 174701743
2-[1-(thiophene-2-carbonyl)azetidin-3-yl]propanoic acid
CID 116680820
2-methylpropyl 3,4-dimethyl-2-sulfanylidene-6-[4-(thiophene-2-carbonylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 3916694

Frequently Asked Questions

What is the IUPAC name of O-(2-methylpropyl) 5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carbothioate?
The IUPAC name of O-(2-methylpropyl) 5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carbothioate (CID 54066336) is O-(2-methylpropyl) 5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carbothioate.
What is the SMILES notation for O-(2-methylpropyl) 5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carbothioate?
The canonical SMILES for O-(2-methylpropyl) 5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carbothioate is CC(C)COC(=S)C1CCn2c(C(=O)c3cccs3)ccc21.
What is the InChIKey of O-(2-methylpropyl) 5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carbothioate?
The InChIKey is MDGCYQUWIDOPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S2/c1-11(2)10-20-17(21)12-7-8-18-13(12)5-6-14(18)16(19)15-4-3-9-22-15/h3-6,9,11-12H,7-8,10H2,1-2H3.
What are the key properties of O-(2-methylpropyl) 5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carbothioate?
O-(2-methylpropyl) 5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carbothioate has a molecular weight of 333.48 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-methylpropyl) 5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carbothioate is sourced from PubChem (CID 54066336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).