1-[3-(2-methylsulfonylethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-prop-2-enylurea

C14H22N4O5S — CID 3865250

IUPAC1-[3-(2-methylsulfonylethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-prop-2-enylurea
SMILESC=CCNC(=O)NC1CCN2C(=O)C(CCS(C)(=O)=O)NC(=O)C12
InChIInChI=1S/C14H22N4O5S/c1-3-6-15-14(21)17-9-4-7-18-11(9)12(19)16-10(13(18)20)5-8-24(2,22)23/h3,9-11H,1,4-8H2,2H3,(H,16,19)(H2,15,17,21)
InChIKeyCPSLJIFPUOBRRV-UHFFFAOYSA-N
MW358.42 g/mol
LogP-1.63
Rot. Bonds6

About 1-[3-(2-methylsulfonylethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-prop-2-enylurea

1-[3-(2-methylsulfonylethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-prop-2-enylurea (PubChem CID 3865250) has the molecular formula C14H22N4O5S and a molecular weight of 358.42 g/mol. Its IUPAC name is 1-[3-(2-methylsulfonylethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-prop-2-enylurea.

Molecular Properties

Compound Name1-[3-(2-methylsulfonylethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-prop-2-enylurea
PubChem CID3865250
Molecular FormulaC14H22N4O5S
Molecular Weight358.42 g/mol
Exact Mass358.13
IUPAC Name1-[3-(2-methylsulfonylethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-prop-2-enylurea
SMILESC=CCNC(=O)NC1CCN2C(=O)C(CCS(C)(=O)=O)NC(=O)C12
InChIInChI=1S/C14H22N4O5S/c1-3-6-15-14(21)17-9-4-7-18-11(9)12(19)16-10(13(18)20)5-8-24(2,22)23/h3,9-11H,1,4-8H2,2H3,(H,16,19)(H2,15,17,21)
InChIKeyCPSLJIFPUOBRRV-UHFFFAOYSA-N
XLogP-1.63
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 5-1.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-(2-methylsulfonylethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-prop-2-enylurea with MolForge

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Related Compounds

(2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
CID 11882013
1-[3-(2-Methylsulfonylethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-prop-2-enylurea
CID 3419174
N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
CID 3677831
1-[3-(2-Methylsulfonylethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-propan-2-ylurea
CID 3821796
N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
CID 3852872
(2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
CID 7049522
7-(2-Amino-4-methylsulfonylbutanoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79091669

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylsulfonylethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-prop-2-enylurea?
The IUPAC name of 1-[3-(2-methylsulfonylethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-prop-2-enylurea (CID 3865250) is 1-[3-(2-methylsulfonylethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-prop-2-enylurea.
What is the SMILES notation for 1-[3-(2-methylsulfonylethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-prop-2-enylurea?
The canonical SMILES for 1-[3-(2-methylsulfonylethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-prop-2-enylurea is C=CCNC(=O)NC1CCN2C(=O)C(CCS(C)(=O)=O)NC(=O)C12.
What is the InChIKey of 1-[3-(2-methylsulfonylethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-prop-2-enylurea?
The InChIKey is CPSLJIFPUOBRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O5S/c1-3-6-15-14(21)17-9-4-7-18-11(9)12(19)16-10(13(18)20)5-8-24(2,22)23/h3,9-11H,1,4-8H2,2H3,(H,16,19)(H2,15,17,21).
What are the key properties of 1-[3-(2-methylsulfonylethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-prop-2-enylurea?
1-[3-(2-methylsulfonylethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-prop-2-enylurea has a molecular weight of 358.42 g/mol, XLogP of -1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylsulfonylethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-prop-2-enylurea is sourced from PubChem (CID 3865250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).