methyl 2,4-dimethyl-5-[(2S)-2-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate

C18H24N2O5S2 — CID 8660679

IUPACmethyl 2,4-dimethyl-5-[(2S)-2-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)CSC(=S)N2CCCC2)c1C
InChIInChI=1S/C18H24N2O5S2/c1-10-14(17(23)24-4)11(2)19-15(10)16(22)12(3)25-13(21)9-27-18(26)20-7-5-6-8-20/h12,19H,5-9H2,1-4H3/t12-/m0/s1
InChIKeyIRXIYYCATYQCEF-LBPRGKRZSA-N
MW412.53 g/mol
LogP2.65
Rot. Bonds6

About methyl 2,4-dimethyl-5-[(2S)-2-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-[(2S)-2-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate (PubChem CID 8660679) has the molecular formula C18H24N2O5S2 and a molecular weight of 412.53 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[(2S)-2-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[(2S)-2-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
PubChem CID8660679
Molecular FormulaC18H24N2O5S2
Molecular Weight412.53 g/mol
Exact Mass412.11
IUPAC Namemethyl 2,4-dimethyl-5-[(2S)-2-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)CSC(=S)N2CCCC2)c1C
InChIInChI=1S/C18H24N2O5S2/c1-10-14(17(23)24-4)11(2)19-15(10)16(22)12(3)25-13(21)9-27-18(26)20-7-5-6-8-20/h12,19H,5-9H2,1-4H3/t12-/m0/s1
InChIKeyIRXIYYCATYQCEF-LBPRGKRZSA-N
XLogP2.65
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[2-(2-cyclohexylacetyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42976556
ethyl 2,4-dimethyl-5-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate
CID 7583975
methyl 2,4-dimethyl-5-[(2R)-2-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 9003630
methyl 5-[(2S)-2-[2-(2,4-dimethylphenyl)sulfanylacetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7354797
methyl 2,4-dimethyl-5-[2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyloxy]propanoyl]-1H-pyrrole-3-carboxylate
CID 55442710
4-O-[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506521
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 4855810
methyl 5-[(2R)-2-[2-(2-chlorophenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8633019
methyl 5-[(2S)-2-[2-(2-chlorophenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8633023
methyl 5-[(2R)-2-[2-(2-chlorophenoxy)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7847319
methyl 5-[(2R)-2-(3,5-dimethylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8536159
methyl 5-[2-(4-ethylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16525171

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[(2S)-2-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-[(2S)-2-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate (CID 8660679) is methyl 2,4-dimethyl-5-[(2S)-2-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[(2S)-2-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-[(2S)-2-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)CSC(=S)N2CCCC2)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-[(2S)-2-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is IRXIYYCATYQCEF-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H24N2O5S2/c1-10-14(17(23)24-4)11(2)19-15(10)16(22)12(3)25-13(21)9-27-18(26)20-7-5-6-8-20/h12,19H,5-9H2,1-4H3/t12-/m0/s1.
What are the key properties of methyl 2,4-dimethyl-5-[(2S)-2-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-[(2S)-2-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 412.53 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-[(2S)-2-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 8660679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).