N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-2,5-dichlorothiophene-3-carboxamide

C9H11Cl2N3O2S — CID 107965162

IUPACN-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-2,5-dichlorothiophene-3-carboxamide
SMILESCC(C/C(N)=N/O)NC(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C9H11Cl2N3O2S/c1-4(2-7(12)14-16)13-9(15)5-3-6(10)17-8(5)11/h3-4,16H,2H2,1H3,(H2,12,14)(H,13,15)
InChIKeyVDHIBEAGMBGBGV-UHFFFAOYSA-N
MW296.18 g/mol
LogP2.31
Rot. Bonds4

About N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-2,5-dichlorothiophene-3-carboxamide

N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-2,5-dichlorothiophene-3-carboxamide (PubChem CID 107965162) has the molecular formula C9H11Cl2N3O2S and a molecular weight of 296.18 g/mol. Its IUPAC name is N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-2,5-dichlorothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-2,5-dichlorothiophene-3-carboxamide
PubChem CID107965162
Molecular FormulaC9H11Cl2N3O2S
Molecular Weight296.18 g/mol
Exact Mass294.99
IUPAC NameN-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-2,5-dichlorothiophene-3-carboxamide
SMILESCC(C/C(N)=N/O)NC(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C9H11Cl2N3O2S/c1-4(2-7(12)14-16)13-9(15)5-3-6(10)17-8(5)11/h3-4,16H,2H2,1H3,(H2,12,14)(H,13,15)
InChIKeyVDHIBEAGMBGBGV-UHFFFAOYSA-N
XLogP2.31
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.18
LogP ≤ 52.31
H-Bond Donors ≤ 53
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-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2,5-dichlorothiophene-3-carboxamide
CID 114021714
N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-2,4-dihydroxybenzamide
CID 107725624
N-(4-amino-4-hydroxyiminobutan-2-yl)-2,5-dimethoxybenzamide
CID 76934750
2,5-dichloro-N-(3-methylbutan-2-yl)thiophene-3-carboxamide
CID 17409200
N-(4-amino-4-hydroxyiminobutan-2-yl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 76934546
ethyl 2-[(2,5-dichlorothiophene-3-carbonyl)amino]propanoate
CID 47069930
N-(4-amino-4-hydroxyiminobutan-2-yl)-2,3-dimethylbenzamide
CID 76934608
N-(4-amino-4-hydroxyiminobutan-2-yl)-2,4,6-trifluorobenzamide
CID 77056022
N-(4-amino-4-hydroxyiminobutan-2-yl)-2-hydroxy-4-methoxybenzamide
CID 76934560
2-[(2,5-dichlorothiophene-3-carbonyl)amino]butanedioic acid
CID 114020996
2-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-methylbutanoic acid
CID 103628563
2,5-dichloro-N-(1-chloro-4-methylpentan-3-yl)thiophene-3-carboxamide
CID 106354736

Frequently Asked Questions

What is the IUPAC name of N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-2,5-dichlorothiophene-3-carboxamide?
The IUPAC name of N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-2,5-dichlorothiophene-3-carboxamide (CID 107965162) is N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-2,5-dichlorothiophene-3-carboxamide.
What is the SMILES notation for N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-2,5-dichlorothiophene-3-carboxamide?
The canonical SMILES for N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-2,5-dichlorothiophene-3-carboxamide is CC(C/C(N)=N/O)NC(=O)c1cc(Cl)sc1Cl.
What is the InChIKey of N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-2,5-dichlorothiophene-3-carboxamide?
The InChIKey is VDHIBEAGMBGBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl2N3O2S/c1-4(2-7(12)14-16)13-9(15)5-3-6(10)17-8(5)11/h3-4,16H,2H2,1H3,(H2,12,14)(H,13,15).
What are the key properties of N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-2,5-dichlorothiophene-3-carboxamide?
N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-2,5-dichlorothiophene-3-carboxamide has a molecular weight of 296.18 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 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]-2,5-dichlorothiophene-3-carboxamide is sourced from PubChem (CID 107965162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).