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

C14H22N4O5S — CID 3419174

IUPAC1-[3-(2-methylsulfonylethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-prop-2-enylurea
SMILESC=CCNC(=O)NC1CC2C(=O)NC(CCS(C)(=O)=O)C(=O)N2C1
InChIInChI=1S/C14H22N4O5S/c1-3-5-15-14(21)16-9-7-11-12(19)17-10(4-6-24(2,22)23)13(20)18(11)8-9/h3,9-11H,1,4-8H2,2H3,(H,17,19)(H2,15,16,21)
InChIKeyARTGZBMJWRNLNB-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-7-yl]-3-prop-2-enylurea

1-[3-(2-methylsulfonylethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-prop-2-enylurea (PubChem CID 3419174) 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-7-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-7-yl]-3-prop-2-enylurea
PubChem CID3419174
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-7-yl]-3-prop-2-enylurea
SMILESC=CCNC(=O)NC1CC2C(=O)NC(CCS(C)(=O)=O)C(=O)N2C1
InChIInChI=1S/C14H22N4O5S/c1-3-5-15-14(21)16-9-7-11-12(19)17-10(4-6-24(2,22)23)13(20)18(11)8-9/h3,9-11H,1,4-8H2,2H3,(H,17,19)(H2,15,16,21)
InChIKeyARTGZBMJWRNLNB-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'}

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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
(2S,4S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
CID 7049387
N-(1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl)-2-methylsulfanylacetamide
CID 3512028
N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
CID 3746985
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
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
N-[(7S,8aS)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methylsulfanylacetamide
CID 7050290
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-7-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-7-yl]-3-prop-2-enylurea (CID 3419174) is 1-[3-(2-methylsulfonylethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-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-7-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-7-yl]-3-prop-2-enylurea is C=CCNC(=O)NC1CC2C(=O)NC(CCS(C)(=O)=O)C(=O)N2C1.
What is the InChIKey of 1-[3-(2-methylsulfonylethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-prop-2-enylurea?
The InChIKey is ARTGZBMJWRNLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O5S/c1-3-5-15-14(21)16-9-7-11-12(19)17-10(4-6-24(2,22)23)13(20)18(11)8-9/h3,9-11H,1,4-8H2,2H3,(H,17,19)(H2,15,16,21).
What are the key properties of 1-[3-(2-methylsulfonylethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-prop-2-enylurea?
1-[3-(2-methylsulfonylethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-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-7-yl]-3-prop-2-enylurea is sourced from PubChem (CID 3419174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).