5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-[[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]cyclohexa-1,3-diene-1,3-diol

C21H27NO4S — CID 143950581

IUPAC5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-[[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]cyclohexa-1,3-diene-1,3-diol
SMILESC=S(C)(=O)C1C=C(O)C(O[C@H]2c3ccccc3C[C@@H]2N2CCCC2)=C(O)C1
InChIInChI=1S/C21H27NO4S/c1-27(2,25)15-12-18(23)21(19(24)13-15)26-20-16-8-4-3-7-14(16)11-17(20)22-9-5-6-10-22/h3-4,7-8,12,15,17,20,23-24H,1,5-6,9-11,13H2,2H3/t15?,17-,20-,27?/m0/s1
InChIKeyPTNWSCADAMMSQE-LACAPTBGSA-N
MW389.52 g/mol
LogP3.09
Rot. Bonds4

About 5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-[[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]cyclohexa-1,3-diene-1,3-diol

5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-[[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]cyclohexa-1,3-diene-1,3-diol (PubChem CID 143950581) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is 5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-[[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]cyclohexa-1,3-diene-1,3-diol.

Molecular Properties

Compound Name5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-[[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]cyclohexa-1,3-diene-1,3-diol
PubChem CID143950581
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Name5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-[[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]cyclohexa-1,3-diene-1,3-diol
SMILESC=S(C)(=O)C1C=C(O)C(O[C@H]2c3ccccc3C[C@@H]2N2CCCC2)=C(O)C1
InChIInChI=1S/C21H27NO4S/c1-27(2,25)15-12-18(23)21(19(24)13-15)26-20-16-8-4-3-7-14(16)11-17(20)22-9-5-6-10-22/h3-4,7-8,12,15,17,20,23-24H,1,5-6,9-11,13H2,2H3/t15?,17-,20-,27?/m0/s1
InChIKeyPTNWSCADAMMSQE-LACAPTBGSA-N
XLogP3.09
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-[[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]cyclohexa-1,3-diene-1,3-diol with MolForge

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Related Compounds

1-[1-(2-chloro-4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidine
CID 58393893
2,3-dichloro-N-methyl-4-[[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide
CID 134133503
N-methyl-1-[4-[[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methanimine
CID 126488738
(1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-2-yl) methanesulfonate
CID 15611135
3-chloro-4-[(2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl)oxy]pyridine
CID 67310634
4-[[2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide
CID 58393443
1-N,4-N-bis[2-[2-[2-[[4-[[(1R,2R)-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide
CID 73295417
tert-butyl N-[(1R,2R)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 164603518
(1S,2S)-1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-2-ol
CID 14126785
(3R)-1-[(1R,2S)-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-N-(3,3,3-trifluoropropyl)piperidin-3-amine
CID 67310925
(3R)-1-[(1S,2R)-1-(4-fluoro-2-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine
CID 67398110
3-[[2-(3-aminopiperidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]benzamide
CID 76775087

Frequently Asked Questions

What is the IUPAC name of 5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-[[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]cyclohexa-1,3-diene-1,3-diol?
The IUPAC name of 5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-[[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]cyclohexa-1,3-diene-1,3-diol (CID 143950581) is 5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-[[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]cyclohexa-1,3-diene-1,3-diol.
What is the SMILES notation for 5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-[[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]cyclohexa-1,3-diene-1,3-diol?
The canonical SMILES for 5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-[[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]cyclohexa-1,3-diene-1,3-diol is C=S(C)(=O)C1C=C(O)C(O[C@H]2c3ccccc3C[C@@H]2N2CCCC2)=C(O)C1.
What is the InChIKey of 5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-[[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]cyclohexa-1,3-diene-1,3-diol?
The InChIKey is PTNWSCADAMMSQE-LACAPTBGSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-27(2,25)15-12-18(23)21(19(24)13-15)26-20-16-8-4-3-7-14(16)11-17(20)22-9-5-6-10-22/h3-4,7-8,12,15,17,20,23-24H,1,5-6,9-11,13H2,2H3/t15?,17-,20-,27?/m0/s1.
What are the key properties of 5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-[[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]cyclohexa-1,3-diene-1,3-diol?
5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-[[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]cyclohexa-1,3-diene-1,3-diol has a molecular weight of 389.52 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-[[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]cyclohexa-1,3-diene-1,3-diol is sourced from PubChem (CID 143950581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).