methyl 6-prop-2-enylsulfinyl-5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate

C17H17NO4S2 — CID 70451010

IUPACmethyl 6-prop-2-enylsulfinyl-5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILESC=CCS(=O)c1cc2n(c1C(=O)c1cccs1)CCC2C(=O)OC
InChIInChI=1S/C17H17NO4S2/c1-3-9-24(21)14-10-12-11(17(20)22-2)6-7-18(12)15(14)16(19)13-5-4-8-23-13/h3-5,8,10-11H,1,6-7,9H2,2H3
InChIKeyNVLDKIUPVVUAEN-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.73
Rot. Bonds6

About methyl 6-prop-2-enylsulfinyl-5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate

methyl 6-prop-2-enylsulfinyl-5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate (PubChem CID 70451010) has the molecular formula C17H17NO4S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is methyl 6-prop-2-enylsulfinyl-5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-prop-2-enylsulfinyl-5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
PubChem CID70451010
Molecular FormulaC17H17NO4S2
Molecular Weight363.46 g/mol
Exact Mass363.06
IUPAC Namemethyl 6-prop-2-enylsulfinyl-5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILESC=CCS(=O)c1cc2n(c1C(=O)c1cccs1)CCC2C(=O)OC
InChIInChI=1S/C17H17NO4S2/c1-3-9-24(21)14-10-12-11(17(20)22-2)6-7-18(12)15(14)16(19)13-5-4-8-23-13/h3-5,8,10-11H,1,6-7,9H2,2H3
InChIKeyNVLDKIUPVVUAEN-UHFFFAOYSA-N
XLogP2.73
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-prop-2-enylsulfinyl-5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate with MolForge

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Related Compounds

O-(2-methylpropyl) 5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carbothioate
CID 54066336
methyl 5-(1-prop-2-enylpyrrol-2-yl)-6-prop-2-enylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 70450776
methyl (2S)-1-[4-(thiophene-2-carbonyl)thieno[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxylate
CID 23519757
methyl 5-(4-hydroxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 118604668
methyl (2R)-1-[(2S)-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 93039678
methyl (E)-4-oxo-4-thiophen-2-ylbut-2-enoate
CID 12533385
methyl 1-[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxyacetyl]piperidine-4-carboxylate
CID 55318575
methyl 4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazine-1-carboxylate
CID 110346802
2-methoxyethyl 4-methyl-N-(thiophene-2-carbonyl)piperidine-1-carboximidate
CID 7287913
propan-2-yl 6-ethyl-5-(thiophene-2-carbonyl)-3H-pyrrolizine-1-carboxylate
CID 70629175
methyl (2S,4S)-4-hydroxy-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxylate
CID 103886932
prop-2-enyl (2S)-2-(thiophene-2-carbonylamino)propanoate
CID 97003904

Frequently Asked Questions

What is the IUPAC name of methyl 6-prop-2-enylsulfinyl-5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The IUPAC name of methyl 6-prop-2-enylsulfinyl-5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate (CID 70451010) is methyl 6-prop-2-enylsulfinyl-5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate.
What is the SMILES notation for methyl 6-prop-2-enylsulfinyl-5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The canonical SMILES for methyl 6-prop-2-enylsulfinyl-5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate is C=CCS(=O)c1cc2n(c1C(=O)c1cccs1)CCC2C(=O)OC.
What is the InChIKey of methyl 6-prop-2-enylsulfinyl-5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The InChIKey is NVLDKIUPVVUAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S2/c1-3-9-24(21)14-10-12-11(17(20)22-2)6-7-18(12)15(14)16(19)13-5-4-8-23-13/h3-5,8,10-11H,1,6-7,9H2,2H3.
What are the key properties of methyl 6-prop-2-enylsulfinyl-5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
methyl 6-prop-2-enylsulfinyl-5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-prop-2-enylsulfinyl-5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate is sourced from PubChem (CID 70451010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).