dimethyl 2-[2-[2-(4-methylbenzenecarbothioyl)pyrrol-1-yl]ethyl]propanedioate

C19H21NO4S — CID 19914074

IUPACdimethyl 2-[2-[2-(4-methylbenzenecarbothioyl)pyrrol-1-yl]ethyl]propanedioate
SMILESCOC(=O)C(CCn1cccc1C(=S)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C19H21NO4S/c1-13-6-8-14(9-7-13)17(25)16-5-4-11-20(16)12-10-15(18(21)23-2)19(22)24-3/h4-9,11,15H,10,12H2,1-3H3
InChIKeySNTOGHSLNPVUDQ-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.92
Rot. Bonds7

About dimethyl 2-[2-[2-(4-methylbenzenecarbothioyl)pyrrol-1-yl]ethyl]propanedioate

dimethyl 2-[2-[2-(4-methylbenzenecarbothioyl)pyrrol-1-yl]ethyl]propanedioate (PubChem CID 19914074) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is dimethyl 2-[2-[2-(4-methylbenzenecarbothioyl)pyrrol-1-yl]ethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-[2-(4-methylbenzenecarbothioyl)pyrrol-1-yl]ethyl]propanedioate
PubChem CID19914074
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Namedimethyl 2-[2-[2-(4-methylbenzenecarbothioyl)pyrrol-1-yl]ethyl]propanedioate
SMILESCOC(=O)C(CCn1cccc1C(=S)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C19H21NO4S/c1-13-6-8-14(9-7-13)17(25)16-5-4-11-20(16)12-10-15(18(21)23-2)19(22)24-3/h4-9,11,15H,10,12H2,1-3H3
InChIKeySNTOGHSLNPVUDQ-UHFFFAOYSA-N
XLogP2.92
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[2-(2-benzoylpyrrol-1-yl)ethyl]propanedioate
CID 19914035
methyl 1-(2-hydroxyethyl)pyrrole-2-carboxylate
CID 83827100
ethane;methyl 4-(4-fluorophenyl)-2-(4-methylbenzoyl)butanoate
CID 176573957
[1-(2-chloroethyl)pyrrol-2-yl]-(4-methoxyphenyl)methanone
CID 19914076
methyl (2R)-2-[[4-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate
CID 90964109
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl 2-(4-methylbenzenecarbothioyl)sulfanyl-2-phenylacetate
CID 59378638
[1-[(2-hydroxyphenyl)methyl]pyrrol-2-yl]-(4-methylphenyl)methanone
CID 71083233
methyl 1-(2-pyridin-4-ylethyl)pyrrole-2-carboxylate
CID 154695254
1-[1-(2-methoxyethyl)pyrrol-2-yl]ethanone
CID 45086402
dimethyl 2-(3-oxo-3-phenylpropyl)propanedioate
CID 13380846

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-[2-(4-methylbenzenecarbothioyl)pyrrol-1-yl]ethyl]propanedioate?
The IUPAC name of dimethyl 2-[2-[2-(4-methylbenzenecarbothioyl)pyrrol-1-yl]ethyl]propanedioate (CID 19914074) is dimethyl 2-[2-[2-(4-methylbenzenecarbothioyl)pyrrol-1-yl]ethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-[2-(4-methylbenzenecarbothioyl)pyrrol-1-yl]ethyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-[2-(4-methylbenzenecarbothioyl)pyrrol-1-yl]ethyl]propanedioate is COC(=O)C(CCn1cccc1C(=S)c1ccc(C)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[2-[2-(4-methylbenzenecarbothioyl)pyrrol-1-yl]ethyl]propanedioate?
The InChIKey is SNTOGHSLNPVUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-13-6-8-14(9-7-13)17(25)16-5-4-11-20(16)12-10-15(18(21)23-2)19(22)24-3/h4-9,11,15H,10,12H2,1-3H3.
What are the key properties of dimethyl 2-[2-[2-(4-methylbenzenecarbothioyl)pyrrol-1-yl]ethyl]propanedioate?
dimethyl 2-[2-[2-(4-methylbenzenecarbothioyl)pyrrol-1-yl]ethyl]propanedioate has a molecular weight of 359.45 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-[2-(4-methylbenzenecarbothioyl)pyrrol-1-yl]ethyl]propanedioate is sourced from PubChem (CID 19914074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).