methyl 3-[2-methanethioyl-4-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrol-3-yl]propanoate

C13H17NO4S — CID 10540951

IUPACmethyl 3-[2-methanethioyl-4-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrol-3-yl]propanoate
SMILESCOC(=O)CCc1c(C=S)[nH]c(C)c1CC(=O)OC
InChIInChI=1S/C13H17NO4S/c1-8-10(6-13(16)18-3)9(11(7-19)14-8)4-5-12(15)17-2/h7,14H,4-6H2,1-3H3
InChIKeyVVBRDKATZQXOCB-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.49
Rot. Bonds6

About methyl 3-[2-methanethioyl-4-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrol-3-yl]propanoate

methyl 3-[2-methanethioyl-4-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrol-3-yl]propanoate (PubChem CID 10540951) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is methyl 3-[2-methanethioyl-4-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-methanethioyl-4-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrol-3-yl]propanoate
PubChem CID10540951
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Namemethyl 3-[2-methanethioyl-4-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrol-3-yl]propanoate
SMILESCOC(=O)CCc1c(C=S)[nH]c(C)c1CC(=O)OC
InChIInChI=1S/C13H17NO4S/c1-8-10(6-13(16)18-3)9(11(7-19)14-8)4-5-12(15)17-2/h7,14H,4-6H2,1-3H3
InChIKeyVVBRDKATZQXOCB-UHFFFAOYSA-N
XLogP1.49
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[5-iodo-4-(2-methoxy-2-oxoethyl)-2-methyl-1H-pyrrol-3-yl]propanoate
CID 10713855
methyl 3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate
CID 617096
methyl 3-(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate
CID 71049848
methyl 3-[5-formyl-2-[[5-formyl-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrol-2-yl]disulfanyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrol-3-yl]propanoate
CID 15806301
5-formyl-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid
CID 22571039
methyl 3-(5-methyl-3-propan-2-yl-1H-pyrazol-4-yl)propanoate
CID 121212752
methyl 3-[5-formyl-2-[5-formyl-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-3-yl]propanoate
CID 15479651
methyl 3-(5-formyl-2-methyl-1H-pyrrol-3-yl)propanoate
CID 14409956
methyl 3-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]propanoate
CID 121213111
tert-butyl 4-(3-methoxy-3-oxopropyl)-5-[2-[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]ethenyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 85293939
methyl 2-(2,6-dimethyl-1H-indol-3-yl)acetate
CID 54107367
methyl 3-[2-[(4-acetyl-5-methyl-1H-pyrrol-2-yl)methyl]-5-formyl-4-methyl-1H-pyrrol-3-yl]propanoate
CID 23258161

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-methanethioyl-4-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrol-3-yl]propanoate?
The IUPAC name of methyl 3-[2-methanethioyl-4-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrol-3-yl]propanoate (CID 10540951) is methyl 3-[2-methanethioyl-4-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[2-methanethioyl-4-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrol-3-yl]propanoate?
The canonical SMILES for methyl 3-[2-methanethioyl-4-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrol-3-yl]propanoate is COC(=O)CCc1c(C=S)[nH]c(C)c1CC(=O)OC.
What is the InChIKey of methyl 3-[2-methanethioyl-4-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrol-3-yl]propanoate?
The InChIKey is VVBRDKATZQXOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-8-10(6-13(16)18-3)9(11(7-19)14-8)4-5-12(15)17-2/h7,14H,4-6H2,1-3H3.
What are the key properties of methyl 3-[2-methanethioyl-4-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrol-3-yl]propanoate?
methyl 3-[2-methanethioyl-4-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrol-3-yl]propanoate has a molecular weight of 283.35 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-methanethioyl-4-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrol-3-yl]propanoate is sourced from PubChem (CID 10540951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).