N-[(2S)-1-[3-chloro-4-(3-oxomorpholin-4-yl)anilino]-4-hydroxy-2-iodo-1-oxobutan-2-yl]-5-ethynylthiophene-2-carboxamide

C21H19ClIN3O5S — CID 89260569

IUPACN-[(2S)-1-[3-chloro-4-(3-oxomorpholin-4-yl)anilino]-4-hydroxy-2-iodo-1-oxobutan-2-yl]-5-ethynylthiophene-2-carboxamide
SMILESC#Cc1ccc(C(=O)N[C@](I)(CCO)C(=O)Nc2ccc(N3CCOCC3=O)c(Cl)c2)s1
InChIInChI=1S/C21H19ClIN3O5S/c1-2-14-4-6-17(32-14)19(29)25-21(23,7-9-27)20(30)24-13-3-5-16(15(22)11-13)26-8-10-31-12-18(26)28/h1,3-6,11,27H,7-10,12H2,(H,24,30)(H,25,29)/t21-/m1/s1
InChIKeyKTIJYCNHBRDHMF-OAQYLSRUSA-N
MW587.82 g/mol
LogP2.63
Rot. Bonds7

About N-[(2S)-1-[3-chloro-4-(3-oxomorpholin-4-yl)anilino]-4-hydroxy-2-iodo-1-oxobutan-2-yl]-5-ethynylthiophene-2-carboxamide

N-[(2S)-1-[3-chloro-4-(3-oxomorpholin-4-yl)anilino]-4-hydroxy-2-iodo-1-oxobutan-2-yl]-5-ethynylthiophene-2-carboxamide (PubChem CID 89260569) has the molecular formula C21H19ClIN3O5S and a molecular weight of 587.82 g/mol. Its IUPAC name is N-[(2S)-1-[3-chloro-4-(3-oxomorpholin-4-yl)anilino]-4-hydroxy-2-iodo-1-oxobutan-2-yl]-5-ethynylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-chloro-4-(3-oxomorpholin-4-yl)anilino]-4-hydroxy-2-iodo-1-oxobutan-2-yl]-5-ethynylthiophene-2-carboxamide
PubChem CID89260569
Molecular FormulaC21H19ClIN3O5S
Molecular Weight587.82 g/mol
Exact Mass586.98
IUPAC NameN-[(2S)-1-[3-chloro-4-(3-oxomorpholin-4-yl)anilino]-4-hydroxy-2-iodo-1-oxobutan-2-yl]-5-ethynylthiophene-2-carboxamide
SMILESC#Cc1ccc(C(=O)N[C@](I)(CCO)C(=O)Nc2ccc(N3CCOCC3=O)c(Cl)c2)s1
InChIInChI=1S/C21H19ClIN3O5S/c1-2-14-4-6-17(32-14)19(29)25-21(23,7-9-27)20(30)24-13-3-5-16(15(22)11-13)26-8-10-31-12-18(26)28/h1,3-6,11,27H,7-10,12H2,(H,24,30)(H,25,29)/t21-/m1/s1
InChIKeyKTIJYCNHBRDHMF-OAQYLSRUSA-N
XLogP2.63
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.82
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(2S)-1-[3-chloro-4-(3-oxomorpholin-4-yl)anilino]-4-hydroxy-2-iodo-1-oxobutan-2-yl]-5-ethynylthiophene-2-carboxamide with MolForge

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Related Compounds

3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]oxetane-3-carboxamide
CID 69053440
5-ethynyl-N-[3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-1,1-dioxothietan-3-yl]thiophene-2-carboxamide
CID 11663123
N-[3-dimethoxyphosphoryl-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]-5-ethynylthiophene-2-carboxamide
CID 11511934
(5-chlorothiophen-2-yl) N-[1-[3-chloro-4-(3-oxomorpholin-4-yl)anilino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 91569108
5-bromo-N-[2-methyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide
CID 69058430
5-ethynyl-N-[(3R)-3-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]thiolan-3-yl]thiophene-2-carboxamide
CID 87573834
1-amino-N-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]cyclohexane-1-carboxamide
CID 69053661
[1-[[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-2-[(4-ethynylphenyl)carbamoyl]pyrazolidin-4-yl] acetate
CID 11318458
2-(6-chloro-1H-benzimidazol-2-yl)-N-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]-2-methylpropanamide
CID 11561410
5-ethynyl-N-[1-[6-methyl-5-(3-oxomorpholin-4-yl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 72983870
(5-ethynylthiophen-2-yl) N-[3-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]carbamate
CID 91484760
4-[4-[[[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
CID 118293390

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-chloro-4-(3-oxomorpholin-4-yl)anilino]-4-hydroxy-2-iodo-1-oxobutan-2-yl]-5-ethynylthiophene-2-carboxamide?
The IUPAC name of 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) is N-[(2S)-1-[3-chloro-4-(3-oxomorpholin-4-yl)anilino]-4-hydroxy-2-iodo-1-oxobutan-2-yl]-5-ethynylthiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[3-chloro-4-(3-oxomorpholin-4-yl)anilino]-4-hydroxy-2-iodo-1-oxobutan-2-yl]-5-ethynylthiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[3-chloro-4-(3-oxomorpholin-4-yl)anilino]-4-hydroxy-2-iodo-1-oxobutan-2-yl]-5-ethynylthiophene-2-carboxamide is C#Cc1ccc(C(=O)N[C@](I)(CCO)C(=O)Nc2ccc(N3CCOCC3=O)c(Cl)c2)s1.
What is the InChIKey of N-[(2S)-1-[3-chloro-4-(3-oxomorpholin-4-yl)anilino]-4-hydroxy-2-iodo-1-oxobutan-2-yl]-5-ethynylthiophene-2-carboxamide?
The InChIKey is KTIJYCNHBRDHMF-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H19ClIN3O5S/c1-2-14-4-6-17(32-14)19(29)25-21(23,7-9-27)20(30)24-13-3-5-16(15(22)11-13)26-8-10-31-12-18(26)28/h1,3-6,11,27H,7-10,12H2,(H,24,30)(H,25,29)/t21-/m1/s1.
What are the key properties of N-[(2S)-1-[3-chloro-4-(3-oxomorpholin-4-yl)anilino]-4-hydroxy-2-iodo-1-oxobutan-2-yl]-5-ethynylthiophene-2-carboxamide?
N-[(2S)-1-[3-chloro-4-(3-oxomorpholin-4-yl)anilino]-4-hydroxy-2-iodo-1-oxobutan-2-yl]-5-ethynylthiophene-2-carboxamide has a molecular weight of 587.82 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-chloro-4-(3-oxomorpholin-4-yl)anilino]-4-hydroxy-2-iodo-1-oxobutan-2-yl]-5-ethynylthiophene-2-carboxamide is sourced from PubChem (CID 89260569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).