N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-3-chloro-N,4-dimethylthiophene-2-carboxamide

C11H16ClN3O2S — CID 103405004

IUPACN-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-3-chloro-N,4-dimethylthiophene-2-carboxamide
SMILESCc1csc(C(=O)N(C)C(C)C/C(N)=N/O)c1Cl
InChIInChI=1S/C11H16ClN3O2S/c1-6-5-18-10(9(6)12)11(16)15(3)7(2)4-8(13)14-17/h5,7,17H,4H2,1-3H3,(H2,13,14)
InChIKeyBKLRAHKFQKPUKP-UHFFFAOYSA-N
MW289.79 g/mol
LogP2.31
Rot. Bonds4

About N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-3-chloro-N,4-dimethylthiophene-2-carboxamide

N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-3-chloro-N,4-dimethylthiophene-2-carboxamide (PubChem CID 103405004) has the molecular formula C11H16ClN3O2S and a molecular weight of 289.79 g/mol. Its IUPAC name is N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-3-chloro-N,4-dimethylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-3-chloro-N,4-dimethylthiophene-2-carboxamide
PubChem CID103405004
Molecular FormulaC11H16ClN3O2S
Molecular Weight289.79 g/mol
Exact Mass289.07
IUPAC NameN-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-3-chloro-N,4-dimethylthiophene-2-carboxamide
SMILESCc1csc(C(=O)N(C)C(C)C/C(N)=N/O)c1Cl
InChIInChI=1S/C11H16ClN3O2S/c1-6-5-18-10(9(6)12)11(16)15(3)7(2)4-8(13)14-17/h5,7,17H,4H2,1-3H3,(H2,13,14)
InChIKeyBKLRAHKFQKPUKP-UHFFFAOYSA-N
XLogP2.31
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.79
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-amino-4-hydroxyiminobutan-2-yl)-N,4-dimethylthiophene-3-carboxamide
CID 79808249
N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylbenzamide
CID 76987704
N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methyl-4-propylthiadiazole-5-carboxamide
CID 77059757
3-chloro-N-(3-hydroxybutyl)-N,4-dimethylthiophene-2-carboxamide
CID 103403296
N-(4-amino-4-hydroxyiminobutan-2-yl)-N,5-dimethyl-1,2-oxazole-3-carboxamide
CID 77113489
N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylthiadiazole-5-carboxamide
CID 77060452
N-(4-amino-4-hydroxyiminobutan-2-yl)-N,5-dimethylpyridine-3-carboxamide
CID 77072544
N-(4-amino-4-hydroxyiminobutan-2-yl)-N,2-dimethylpropanamide
CID 76987705
4-[(3-chloro-4-methylthiophene-2-carbonyl)-methylamino]butanoic acid
CID 103399966
3-chloro-N-ethyl-4-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]thiophene-2-carboxamide
CID 164637014
N-(4-amino-4-hydroxyiminobutan-2-yl)-3-hydroxy-N-methylbenzamide
CID 76987839
1-(3-chloro-4-methylthiophen-2-yl)-2-methylpropan-1-one
CID 103407395

Frequently Asked Questions

What is the IUPAC name of N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-3-chloro-N,4-dimethylthiophene-2-carboxamide?
The IUPAC name of N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-3-chloro-N,4-dimethylthiophene-2-carboxamide (CID 103405004) is N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-3-chloro-N,4-dimethylthiophene-2-carboxamide.
What is the SMILES notation for N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-3-chloro-N,4-dimethylthiophene-2-carboxamide?
The canonical SMILES for N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-3-chloro-N,4-dimethylthiophene-2-carboxamide is Cc1csc(C(=O)N(C)C(C)C/C(N)=N/O)c1Cl.
What is the InChIKey of N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-3-chloro-N,4-dimethylthiophene-2-carboxamide?
The InChIKey is BKLRAHKFQKPUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O2S/c1-6-5-18-10(9(6)12)11(16)15(3)7(2)4-8(13)14-17/h5,7,17H,4H2,1-3H3,(H2,13,14).
What are the key properties of N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-3-chloro-N,4-dimethylthiophene-2-carboxamide?
N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-3-chloro-N,4-dimethylthiophene-2-carboxamide has a molecular weight of 289.79 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-3-chloro-N,4-dimethylthiophene-2-carboxamide is sourced from PubChem (CID 103405004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).