[(6aR)-2-(5-methylthiophene-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl] 4-methylbenzenesulfonate

C20H23NO4S2 — CID 174161311

IUPAC[(6aR)-2-(5-methylthiophene-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CC[C@H]3CN(C(=O)c4ccc(C)s4)CC23)cc1
InChIInChI=1S/C20H23NO4S2/c1-13-3-7-16(8-4-13)27(23,24)25-18-9-6-15-11-21(12-17(15)18)20(22)19-10-5-14(2)26-19/h3-5,7-8,10,15,17-18H,6,9,11-12H2,1-2H3/t15-,17?,18?/m0/s1
InChIKeyAYDDRNBDNQURIE-ZLPCBKJTSA-N
MW405.54 g/mol
LogP3.62
Rot. Bonds4

About [(6aR)-2-(5-methylthiophene-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl] 4-methylbenzenesulfonate

[(6aR)-2-(5-methylthiophene-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl] 4-methylbenzenesulfonate (PubChem CID 174161311) has the molecular formula C20H23NO4S2 and a molecular weight of 405.54 g/mol. Its IUPAC name is [(6aR)-2-(5-methylthiophene-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(6aR)-2-(5-methylthiophene-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl] 4-methylbenzenesulfonate
PubChem CID174161311
Molecular FormulaC20H23NO4S2
Molecular Weight405.54 g/mol
Exact Mass405.11
IUPAC Name[(6aR)-2-(5-methylthiophene-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CC[C@H]3CN(C(=O)c4ccc(C)s4)CC23)cc1
InChIInChI=1S/C20H23NO4S2/c1-13-3-7-16(8-4-13)27(23,24)25-18-9-6-15-11-21(12-17(15)18)20(22)19-10-5-14(2)26-19/h3-5,7-8,10,15,17-18H,6,9,11-12H2,1-2H3/t15-,17?,18?/m0/s1
InChIKeyAYDDRNBDNQURIE-ZLPCBKJTSA-N
XLogP3.62
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone
CID 170558636
[(3aS,4R,6aR)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone
CID 99777594
[(3aR,4R,6aS)-4-[methyl-(6-methylpyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone
CID 110139153
[(3aS,7S,7aS)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone
CID 124808316
(2-cyclohexylcyclohexyl) 4-methylbenzenesulfonate
CID 18989073
(1-acetylazetidin-3-yl) 4-methylbenzenesulfonate
CID 154632471
3-[1-(5-methylthiophene-2-carbonyl)azetidin-3-yl]imidazolidine-2,4-dione
CID 119100037
11-(5-methylthiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 156610598
(2-methylcyclopentyl) 4-methylbenzenesulfonate
CID 12768473
[(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate
CID 102005144
[(4R,4aS,8aR)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(5-methylthiophen-2-yl)methanone
CID 97367173
2-[1-(5-methylthiophene-2-carbonyl)azetidin-3-yl]propanoic acid
CID 116681533

Frequently Asked Questions

What is the IUPAC name of [(6aR)-2-(5-methylthiophene-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(6aR)-2-(5-methylthiophene-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl] 4-methylbenzenesulfonate (CID 174161311) is [(6aR)-2-(5-methylthiophene-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(6aR)-2-(5-methylthiophene-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(6aR)-2-(5-methylthiophene-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CC[C@H]3CN(C(=O)c4ccc(C)s4)CC23)cc1.
What is the InChIKey of [(6aR)-2-(5-methylthiophene-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl] 4-methylbenzenesulfonate?
The InChIKey is AYDDRNBDNQURIE-ZLPCBKJTSA-N. The full InChI is InChI=1S/C20H23NO4S2/c1-13-3-7-16(8-4-13)27(23,24)25-18-9-6-15-11-21(12-17(15)18)20(22)19-10-5-14(2)26-19/h3-5,7-8,10,15,17-18H,6,9,11-12H2,1-2H3/t15-,17?,18?/m0/s1.
What are the key properties of [(6aR)-2-(5-methylthiophene-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl] 4-methylbenzenesulfonate?
[(6aR)-2-(5-methylthiophene-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl] 4-methylbenzenesulfonate has a molecular weight of 405.54 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR)-2-(5-methylthiophene-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 174161311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).