5-ethynyl-N-[3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-1,1-dioxothietan-3-yl]thiophene-2-carboxamide

C22H21N3O6S2 — CID 11663123

IUPAC5-ethynyl-N-[3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-1,1-dioxothietan-3-yl]thiophene-2-carboxamide
SMILESC#Cc1ccc(C(=O)NC2(C(=O)Nc3ccc(N4CCOCC4=O)c(C)c3)CS(=O)(=O)C2)s1
InChIInChI=1S/C22H21N3O6S2/c1-3-16-5-7-18(32-16)20(27)24-22(12-33(29,30)13-22)21(28)23-15-4-6-17(14(2)10-15)25-8-9-31-11-19(25)26/h1,4-7,10H,8-9,11-13H2,2H3,(H,23,28)(H,24,27)
InChIKeyXWURJUPIIBAXDG-UHFFFAOYSA-N
MW487.56 g/mol
LogP0.94
Rot. Bonds5

About 5-ethynyl-N-[3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-1,1-dioxothietan-3-yl]thiophene-2-carboxamide

5-ethynyl-N-[3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-1,1-dioxothietan-3-yl]thiophene-2-carboxamide (PubChem CID 11663123) has the molecular formula C22H21N3O6S2 and a molecular weight of 487.56 g/mol. Its IUPAC name is 5-ethynyl-N-[3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-1,1-dioxothietan-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-ethynyl-N-[3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-1,1-dioxothietan-3-yl]thiophene-2-carboxamide
PubChem CID11663123
Molecular FormulaC22H21N3O6S2
Molecular Weight487.56 g/mol
Exact Mass487.09
IUPAC Name5-ethynyl-N-[3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-1,1-dioxothietan-3-yl]thiophene-2-carboxamide
SMILESC#Cc1ccc(C(=O)NC2(C(=O)Nc3ccc(N4CCOCC4=O)c(C)c3)CS(=O)(=O)C2)s1
InChIInChI=1S/C22H21N3O6S2/c1-3-16-5-7-18(32-16)20(27)24-22(12-33(29,30)13-22)21(28)23-15-4-6-17(14(2)10-15)25-8-9-31-11-19(25)26/h1,4-7,10H,8-9,11-13H2,2H3,(H,23,28)(H,24,27)
InChIKeyXWURJUPIIBAXDG-UHFFFAOYSA-N
XLogP0.94
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-ethynyl-N-[3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-1,1-dioxothietan-3-yl]thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-acetyl-4-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]piperidine-4-carboxamide
CID 69055139
5-ethynyl-N-[(3R)-3-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]thiolan-3-yl]thiophene-2-carboxamide
CID 87573834
N-[3-dimethoxyphosphoryl-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]-5-ethynylthiophene-2-carboxamide
CID 11511934
5-ethynyl-N-[3-methyl-1-[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 87679845
(5-ethynylthiophen-2-yl) N-[3-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]carbamate
CID 91484760
3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]oxetane-3-carboxamide
CID 69053440
(5-ethynylthiophen-2-yl) N-[3-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate
CID 87792575
N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pent-4-ynamide
CID 87236086
5-bromo-N-[1-[[4-(3-iminomorpholin-4-yl)-3-methylphenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide
CID 69055172
N-[(2S)-1-[3-chloro-4-(3-oxomorpholin-4-yl)anilino]-4-hydroxy-2-iodo-1-oxobutan-2-yl]-5-ethynylthiophene-2-carboxamide
CID 89260569
5-bromo-N-[1-[[4-(3-cyanoiminomorpholin-4-yl)-3-methylphenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide
CID 87675729
(5-chlorothiophen-2-yl) N-[1-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclobutyl]carbamate
CID 91247668

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-N-[3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-1,1-dioxothietan-3-yl]thiophene-2-carboxamide?
The IUPAC name of 5-ethynyl-N-[3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-1,1-dioxothietan-3-yl]thiophene-2-carboxamide (CID 11663123) is 5-ethynyl-N-[3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-1,1-dioxothietan-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-ethynyl-N-[3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-1,1-dioxothietan-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-ethynyl-N-[3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-1,1-dioxothietan-3-yl]thiophene-2-carboxamide is C#Cc1ccc(C(=O)NC2(C(=O)Nc3ccc(N4CCOCC4=O)c(C)c3)CS(=O)(=O)C2)s1.
What is the InChIKey of 5-ethynyl-N-[3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-1,1-dioxothietan-3-yl]thiophene-2-carboxamide?
The InChIKey is XWURJUPIIBAXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6S2/c1-3-16-5-7-18(32-16)20(27)24-22(12-33(29,30)13-22)21(28)23-15-4-6-17(14(2)10-15)25-8-9-31-11-19(25)26/h1,4-7,10H,8-9,11-13H2,2H3,(H,23,28)(H,24,27).
What are the key properties of 5-ethynyl-N-[3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-1,1-dioxothietan-3-yl]thiophene-2-carboxamide?
5-ethynyl-N-[3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-1,1-dioxothietan-3-yl]thiophene-2-carboxamide has a molecular weight of 487.56 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-N-[3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-1,1-dioxothietan-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 11663123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).