N-[2-(diethylamino)ethyl]-5-[[5-ethylidene-4-[2-[(2-ethylidene-4,5-difluoropent-3-enyl)-dihydroxy-λ4-sulfanyl]ethylidene]-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

C29H42F2N4O4S — CID 72509790

IUPACN-[2-(diethylamino)ethyl]-5-[[5-ethylidene-4-[2-[(2-ethylidene-4,5-difluoropent-3-enyl)-dihydroxy-λ4-sulfanyl]ethylidene]-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCC=C(C=C(F)CF)CS(O)(O)CC=C1C(=CC)NC(=O)C1=Cc1[nH]c(C)c(C(=O)NCCN(CC)CC)c1C
InChIInChI=1S/C29H42F2N4O4S/c1-7-21(15-22(31)17-30)18-40(38,39)14-11-23-24(28(36)34-25(23)8-2)16-26-19(5)27(20(6)33-26)29(37)32-12-13-35(9-3)10-4/h7-8,11,15-16,33,38-39H,9-10,12-14,17-18H2,1-6H3,(H,32,37)(H,34,36)
InChIKeyWDXVMVGFRWMGEX-UHFFFAOYSA-N
MW580.74 g/mol
LogP5.57
Rot. Bonds13

About N-[2-(diethylamino)ethyl]-5-[[5-ethylidene-4-[2-[(2-ethylidene-4,5-difluoropent-3-enyl)-dihydroxy-λ4-sulfanyl]ethylidene]-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

N-[2-(diethylamino)ethyl]-5-[[5-ethylidene-4-[2-[(2-ethylidene-4,5-difluoropent-3-enyl)-dihydroxy-λ4-sulfanyl]ethylidene]-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 72509790) has the molecular formula C29H42F2N4O4S and a molecular weight of 580.74 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-5-[[5-ethylidene-4-[2-[(2-ethylidene-4,5-difluoropent-3-enyl)-dihydroxy-λ4-sulfanyl]ethylidene]-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-5-[[5-ethylidene-4-[2-[(2-ethylidene-4,5-difluoropent-3-enyl)-dihydroxy-λ4-sulfanyl]ethylidene]-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
PubChem CID72509790
Molecular FormulaC29H42F2N4O4S
Molecular Weight580.74 g/mol
Exact Mass580.29
IUPAC NameN-[2-(diethylamino)ethyl]-5-[[5-ethylidene-4-[2-[(2-ethylidene-4,5-difluoropent-3-enyl)-dihydroxy-λ4-sulfanyl]ethylidene]-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCC=C(C=C(F)CF)CS(O)(O)CC=C1C(=CC)NC(=O)C1=Cc1[nH]c(C)c(C(=O)NCCN(CC)CC)c1C
InChIInChI=1S/C29H42F2N4O4S/c1-7-21(15-22(31)17-30)18-40(38,39)14-11-23-24(28(36)34-25(23)8-2)16-26-19(5)27(20(6)33-26)29(37)32-12-13-35(9-3)10-4/h7-8,11,15-16,33,38-39H,9-10,12-14,17-18H2,1-6H3,(H,32,37)(H,34,36)
InChIKeyWDXVMVGFRWMGEX-UHFFFAOYSA-N
XLogP5.57
TPSA117.69 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.74
LogP ≤ 55.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-(diethylamino)ethyl]-5-[[5-ethylidene-4-[2-[(2-ethylidene-4,5-difluoropent-3-enyl)-dihydroxy-λ4-sulfanyl]ethylidene]-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide with MolForge

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Related Compounds

N-(2-acetamidoethyl)-5-[(Z)-[(4Z,5E)-4-(2-bromoethylidene)-5-ethylidene-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 59918323
N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;ethane
CID 143583029
5-[(Z)-(5-tert-butyl-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 126706116
5-[(Z)-(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 162664768
5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 67282170
N-[2-(diethylamino)ethyl]-5-[(Z)-(6-ethyl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 162667644
N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 10166208
3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid
CID 123885936
N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[[(2E,4Z,6E)-7-fluorohepta-2,4,6-trienyl]-dihydroxy-λ4-sulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 59078875
5-[[4-(2-cyanoethylidene)-5-ethylidene-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]-1H-pyrrole-3-carboxamide
CID 72595713
N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(2-oxo-6-propan-2-yl-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
CID 172799816
(Z)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 162335139

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-5-[[5-ethylidene-4-[2-[(2-ethylidene-4,5-difluoropent-3-enyl)-dihydroxy-λ4-sulfanyl]ethylidene]-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-5-[[5-ethylidene-4-[2-[(2-ethylidene-4,5-difluoropent-3-enyl)-dihydroxy-λ4-sulfanyl]ethylidene]-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 72509790) is N-[2-(diethylamino)ethyl]-5-[[5-ethylidene-4-[2-[(2-ethylidene-4,5-difluoropent-3-enyl)-dihydroxy-λ4-sulfanyl]ethylidene]-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-5-[[5-ethylidene-4-[2-[(2-ethylidene-4,5-difluoropent-3-enyl)-dihydroxy-λ4-sulfanyl]ethylidene]-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-5-[[5-ethylidene-4-[2-[(2-ethylidene-4,5-difluoropent-3-enyl)-dihydroxy-λ4-sulfanyl]ethylidene]-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is CC=C(C=C(F)CF)CS(O)(O)CC=C1C(=CC)NC(=O)C1=Cc1[nH]c(C)c(C(=O)NCCN(CC)CC)c1C.
What is the InChIKey of N-[2-(diethylamino)ethyl]-5-[[5-ethylidene-4-[2-[(2-ethylidene-4,5-difluoropent-3-enyl)-dihydroxy-λ4-sulfanyl]ethylidene]-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The InChIKey is WDXVMVGFRWMGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42F2N4O4S/c1-7-21(15-22(31)17-30)18-40(38,39)14-11-23-24(28(36)34-25(23)8-2)16-26-19(5)27(20(6)33-26)29(37)32-12-13-35(9-3)10-4/h7-8,11,15-16,33,38-39H,9-10,12-14,17-18H2,1-6H3,(H,32,37)(H,34,36).
What are the key properties of N-[2-(diethylamino)ethyl]-5-[[5-ethylidene-4-[2-[(2-ethylidene-4,5-difluoropent-3-enyl)-dihydroxy-λ4-sulfanyl]ethylidene]-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
N-[2-(diethylamino)ethyl]-5-[[5-ethylidene-4-[2-[(2-ethylidene-4,5-difluoropent-3-enyl)-dihydroxy-λ4-sulfanyl]ethylidene]-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 580.74 g/mol, XLogP of 5.57, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-5-[[5-ethylidene-4-[2-[(2-ethylidene-4,5-difluoropent-3-enyl)-dihydroxy-λ4-sulfanyl]ethylidene]-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 72509790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).