ethyl 5-dimorpholin-4-ylphosphinothioyl-1,2,4-trimethylpyrrole-3-carboxylate

C18H30N3O4PS — CID 2368801

IUPACethyl 5-dimorpholin-4-ylphosphinothioyl-1,2,4-trimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(P(=S)(N2CCOCC2)N2CCOCC2)n(C)c1C
InChIInChI=1S/C18H30N3O4PS/c1-5-25-18(22)16-14(2)17(19(4)15(16)3)26(27,20-6-10-23-11-7-20)21-8-12-24-13-9-21/h5-13H2,1-4H3
InChIKeyKVYUSSDPIPUYPS-UHFFFAOYSA-N
MW415.50 g/mol
LogP1.42
Rot. Bonds5

About ethyl 5-dimorpholin-4-ylphosphinothioyl-1,2,4-trimethylpyrrole-3-carboxylate

ethyl 5-dimorpholin-4-ylphosphinothioyl-1,2,4-trimethylpyrrole-3-carboxylate (PubChem CID 2368801) has the molecular formula C18H30N3O4PS and a molecular weight of 415.50 g/mol. Its IUPAC name is ethyl 5-dimorpholin-4-ylphosphinothioyl-1,2,4-trimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-dimorpholin-4-ylphosphinothioyl-1,2,4-trimethylpyrrole-3-carboxylate
PubChem CID2368801
Molecular FormulaC18H30N3O4PS
Molecular Weight415.50 g/mol
Exact Mass415.17
IUPAC Nameethyl 5-dimorpholin-4-ylphosphinothioyl-1,2,4-trimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(P(=S)(N2CCOCC2)N2CCOCC2)n(C)c1C
InChIInChI=1S/C18H30N3O4PS/c1-5-25-18(22)16-14(2)17(19(4)15(16)3)26(27,20-6-10-23-11-7-20)21-8-12-24-13-9-21/h5-13H2,1-4H3
InChIKeyKVYUSSDPIPUYPS-UHFFFAOYSA-N
XLogP1.42
TPSA56.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 1,2,5-trimethyl-4-(morpholinosulfonyl)-1H-pyrrole-3-carboxylate
CID 2742869
ethyl 2,5-dimethyl-1-[3-(4-morpholinyl)propyl]-1H-pyrrole-3-carboxylate
CID 758243
(1-Methylpiperidin-4-yl) 1,2,4,5-tetramethylpyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 90672123
(1-Methylpiperidin-4-yl) 1,2,4,5-tetramethylpyrrole-3-carboxylate
CID 90672124
(1-methylpiperidin-3-yl) 2,4,5-trimethyl-1H-pyrrole-3-carboxylate
CID 90672117
1,2,5-Trimethyl-1H-pyrrole-3,4-dicarboxylic acid diethyl ester
CID 11276832
Diethyl 1-hexyl-2,5-dimethylpyrrole-3,4-dicarboxylate
CID 135004443
ethyl 2,5-dimethyl-1-(3-morpholinopropyl)-1H-pyrrole-3-carboxylate hydrochloride
CID 52997862
ethyl 1,2,4-trimethyl-5-(3-morpholino-3-oxopropyl)-1H-pyrrole-3-carboxylate
CID 53008707
Ethyl 2,4,5-trimethyl-1-propan-2-ylpyrrole-3-carboxylate
CID 14913843
Ethyl 1-(2,2-diethoxyethyl)-4-(dimethylcarbamoyl)-2,5-dimethylpyrrole-3-carboxylate
CID 53243400
5-iodo-1,2,4-trimethyl-1H-pyrrole-3-carboxylic acid ethyl ester
CID 12604233

Frequently Asked Questions

What is the IUPAC name of ethyl 5-dimorpholin-4-ylphosphinothioyl-1,2,4-trimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 5-dimorpholin-4-ylphosphinothioyl-1,2,4-trimethylpyrrole-3-carboxylate (CID 2368801) is ethyl 5-dimorpholin-4-ylphosphinothioyl-1,2,4-trimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-dimorpholin-4-ylphosphinothioyl-1,2,4-trimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-dimorpholin-4-ylphosphinothioyl-1,2,4-trimethylpyrrole-3-carboxylate is CCOC(=O)c1c(C)c(P(=S)(N2CCOCC2)N2CCOCC2)n(C)c1C.
What is the InChIKey of ethyl 5-dimorpholin-4-ylphosphinothioyl-1,2,4-trimethylpyrrole-3-carboxylate?
The InChIKey is KVYUSSDPIPUYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N3O4PS/c1-5-25-18(22)16-14(2)17(19(4)15(16)3)26(27,20-6-10-23-11-7-20)21-8-12-24-13-9-21/h5-13H2,1-4H3.
What are the key properties of ethyl 5-dimorpholin-4-ylphosphinothioyl-1,2,4-trimethylpyrrole-3-carboxylate?
ethyl 5-dimorpholin-4-ylphosphinothioyl-1,2,4-trimethylpyrrole-3-carboxylate has a molecular weight of 415.50 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-dimorpholin-4-ylphosphinothioyl-1,2,4-trimethylpyrrole-3-carboxylate is sourced from PubChem (CID 2368801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).