[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate

C24H30N2O7S — CID 3361666

IUPAC[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
SMILESCOCCn1c(C)cc(C(=O)COC(=O)C=Cc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C
InChIInChI=1S/C24H30N2O7S/c1-18-16-22(19(2)26(18)12-13-31-3)23(27)17-33-24(28)9-6-20-4-7-21(8-5-20)34(29,30)25-10-14-32-15-11-25/h4-9,16H,10-15,17H2,1-3H3
InChIKeyUXPXXVBXQRSJHP-UHFFFAOYSA-N
MW490.58 g/mol
LogP2.21
Rot. Bonds10

About [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate

[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate (PubChem CID 3361666) has the molecular formula C24H30N2O7S and a molecular weight of 490.58 g/mol. Its IUPAC name is [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
PubChem CID3361666
Molecular FormulaC24H30N2O7S
Molecular Weight490.58 g/mol
Exact Mass490.18
IUPAC Name[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
SMILESCOCCn1c(C)cc(C(=O)COC(=O)C=Cc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C
InChIInChI=1S/C24H30N2O7S/c1-18-16-22(19(2)26(18)12-13-31-3)23(27)17-33-24(28)9-6-20-4-7-21(8-5-20)34(29,30)25-10-14-32-15-11-25/h4-9,16H,10-15,17H2,1-3H3
InChIKeyUXPXXVBXQRSJHP-UHFFFAOYSA-N
XLogP2.21
TPSA104.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2121293
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 5228524
phenacyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 2357522
[2-(4-chlorophenyl)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 3508397
[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] but-2-enoate
CID 4203652
[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] (E)-but-2-enoate
CID 6035735
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 55310208
[2-(carbamoylamino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 4998576
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861347
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 16521123
methyl 3-[3-[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7861604
[2-[butyl(methyl)amino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 9340017

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The IUPAC name of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate (CID 3361666) is [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate.
What is the SMILES notation for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The canonical SMILES for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate is COCCn1c(C)cc(C(=O)COC(=O)C=Cc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C.
What is the InChIKey of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The InChIKey is UXPXXVBXQRSJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O7S/c1-18-16-22(19(2)26(18)12-13-31-3)23(27)17-33-24(28)9-6-20-4-7-21(8-5-20)34(29,30)25-10-14-32-15-11-25/h4-9,16H,10-15,17H2,1-3H3.
What are the key properties of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate has a molecular weight of 490.58 g/mol, XLogP of 2.21, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate is sourced from PubChem (CID 3361666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).