methyl 2-[(3S)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carbonyl]thiomorpholin-3-yl]acetate

C22H26N2O5S — CID 99810339

IUPACmethyl 2-[(3S)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carbonyl]thiomorpholin-3-yl]acetate
SMILESCOC(=O)C[C@H]1CSCCN1C(=O)c1cc(C)n(-c2ccc3c(c2)OCCO3)c1C
InChIInChI=1S/C22H26N2O5S/c1-14-10-18(22(26)23-6-9-30-13-17(23)12-21(25)27-3)15(2)24(14)16-4-5-19-20(11-16)29-8-7-28-19/h4-5,10-11,17H,6-9,12-13H2,1-3H3/t17-/m0/s1
InChIKeyZWAZUFUXYGJUTJ-KRWDZBQOSA-N
MW430.53 g/mol
LogP2.99
Rot. Bonds4

About methyl 2-[(3S)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carbonyl]thiomorpholin-3-yl]acetate

methyl 2-[(3S)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carbonyl]thiomorpholin-3-yl]acetate (PubChem CID 99810339) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is methyl 2-[(3S)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carbonyl]thiomorpholin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carbonyl]thiomorpholin-3-yl]acetate
PubChem CID99810339
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Namemethyl 2-[(3S)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carbonyl]thiomorpholin-3-yl]acetate
SMILESCOC(=O)C[C@H]1CSCCN1C(=O)c1cc(C)n(-c2ccc3c(c2)OCCO3)c1C
InChIInChI=1S/C22H26N2O5S/c1-14-10-18(22(26)23-6-9-30-13-17(23)12-21(25)27-3)15(2)24(14)16-4-5-19-20(11-16)29-8-7-28-19/h4-5,10-11,17H,6-9,12-13H2,1-3H3/t17-/m0/s1
InChIKeyZWAZUFUXYGJUTJ-KRWDZBQOSA-N
XLogP2.99
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carbonyl]thiomorpholin-3-yl]acetate
CID 102557959
[(3S)-3-aminopyrrolidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]methanone
CID 124574472
methyl 1-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 26299016
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-propylpyrrole-3-carboxamide
CID 35561848
methyl 2-[(3R)-4-(4-ethylbenzoyl)thiomorpholin-3-yl]acetate
CID 97215675
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-phenylmethoxypyrrole-3-carboxamide
CID 55567277
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carbonyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 167769833
methyl 2-[(3S)-4-(2-methylquinoline-6-carbonyl)thiomorpholin-3-yl]acetate
CID 124575714
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 18204796
2-[4-(2-methoxy-5-methylbenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445043
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-(thiophen-3-ylmethyl)pyrrole-3-carboxamide
CID 55689207
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methanone
CID 86973949

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carbonyl]thiomorpholin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carbonyl]thiomorpholin-3-yl]acetate (CID 99810339) is methyl 2-[(3S)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carbonyl]thiomorpholin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carbonyl]thiomorpholin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carbonyl]thiomorpholin-3-yl]acetate is COC(=O)C[C@H]1CSCCN1C(=O)c1cc(C)n(-c2ccc3c(c2)OCCO3)c1C.
What is the InChIKey of methyl 2-[(3S)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carbonyl]thiomorpholin-3-yl]acetate?
The InChIKey is ZWAZUFUXYGJUTJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-14-10-18(22(26)23-6-9-30-13-17(23)12-21(25)27-3)15(2)24(14)16-4-5-19-20(11-16)29-8-7-28-19/h4-5,10-11,17H,6-9,12-13H2,1-3H3/t17-/m0/s1.
What are the key properties of methyl 2-[(3S)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carbonyl]thiomorpholin-3-yl]acetate?
methyl 2-[(3S)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carbonyl]thiomorpholin-3-yl]acetate has a molecular weight of 430.53 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carbonyl]thiomorpholin-3-yl]acetate is sourced from PubChem (CID 99810339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).