2-[[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide

C19H29N3O4S — CID 4837537

IUPAC2-[[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESC=CCn1c(C)cc(C(=O)CN(CC)CC(=O)NC2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C19H29N3O4S/c1-5-8-22-14(3)10-17(15(22)4)18(23)11-21(6-2)12-19(24)20-16-7-9-27(25,26)13-16/h5,10,16H,1,6-9,11-13H2,2-4H3,(H,20,24)
InChIKeyWAILHDOWMJFBFT-UHFFFAOYSA-N
MW395.53 g/mol
LogP1.10
Rot. Bonds9

About 2-[[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide

2-[[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 4837537) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-[[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID4837537
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC Name2-[[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESC=CCn1c(C)cc(C(=O)CN(CC)CC(=O)NC2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C19H29N3O4S/c1-5-8-22-14(3)10-17(15(22)4)18(23)11-21(6-2)12-19(24)20-16-7-9-27(25,26)13-16/h5,10,16H,1,6-9,11-13H2,2-4H3,(H,20,24)
InChIKeyWAILHDOWMJFBFT-UHFFFAOYSA-N
XLogP1.10
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide (CID 4837537) is 2-[[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide is C=CCn1c(C)cc(C(=O)CN(CC)CC(=O)NC2CCS(=O)(=O)C2)c1C.
What is the InChIKey of 2-[[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is WAILHDOWMJFBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-5-8-22-14(3)10-17(15(22)4)18(23)11-21(6-2)12-19(24)20-16-7-9-27(25,26)13-16/h5,10,16H,1,6-9,11-13H2,2-4H3,(H,20,24).
What are the key properties of 2-[[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide?
2-[[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 395.53 g/mol, XLogP of 1.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 4837537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).