(3E)-3-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-3-hydroxyiminopropanamide

C9H12ClN3O2S — CID 106041277

IUPAC(3E)-3-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-3-hydroxyiminopropanamide
SMILESN/C(CC(=O)NCCc1ccc(Cl)s1)=N/O
InChIInChI=1S/C9H12ClN3O2S/c10-7-2-1-6(16-7)3-4-12-9(14)5-8(11)13-15/h1-2,15H,3-5H2,(H2,11,13)(H,12,14)
InChIKeyFIWNIHBMVOBJOU-UHFFFAOYSA-N
MW261.73 g/mol
LogP1.20
Rot. Bonds5

About (3E)-3-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-3-hydroxyiminopropanamide

(3E)-3-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-3-hydroxyiminopropanamide (PubChem CID 106041277) has the molecular formula C9H12ClN3O2S and a molecular weight of 261.73 g/mol. Its IUPAC name is (3E)-3-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-3-hydroxyiminopropanamide.

Molecular Properties

Compound Name(3E)-3-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-3-hydroxyiminopropanamide
PubChem CID106041277
Molecular FormulaC9H12ClN3O2S
Molecular Weight261.73 g/mol
Exact Mass261.03
IUPAC Name(3E)-3-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-3-hydroxyiminopropanamide
SMILESN/C(CC(=O)NCCc1ccc(Cl)s1)=N/O
InChIInChI=1S/C9H12ClN3O2S/c10-7-2-1-6(16-7)3-4-12-9(14)5-8(11)13-15/h1-2,15H,3-5H2,(H2,11,13)(H,12,14)
InChIKeyFIWNIHBMVOBJOU-UHFFFAOYSA-N
XLogP1.20
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 51.20
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

3-[2-(5-chlorothiophen-2-yl)ethylamino]-3-oxopropanoic acid
CID 104889314
2-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]acetamide;hydrochloride
CID 119296190
2-(5-chlorothiophen-2-yl)ethylcarbamic acid
CID 115171101
N-[2-(5-chlorothiophen-2-yl)ethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 106041309
4-[2-(5-chlorothiophen-2-yl)ethylamino]-4-oxobutanoic acid
CID 103925944
N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119735855
(2S)-2-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]propanamide
CID 103630177
N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111536745
3-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-2,2,3-trimethylbutanamide
CID 114140578
3-amino-3-hydroxyimino-N-(2-thiophen-3-ylethyl)propanamide
CID 61475450
2-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-3-hydroxypropanamide
CID 115180056
cis-(1S,2R)-2-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 106032549

Frequently Asked Questions

What is the IUPAC name of (3E)-3-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-3-hydroxyiminopropanamide?
The IUPAC name of (3E)-3-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-3-hydroxyiminopropanamide (CID 106041277) is (3E)-3-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-3-hydroxyiminopropanamide.
What is the SMILES notation for (3E)-3-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-3-hydroxyiminopropanamide?
The canonical SMILES for (3E)-3-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-3-hydroxyiminopropanamide is N/C(CC(=O)NCCc1ccc(Cl)s1)=N/O.
What is the InChIKey of (3E)-3-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-3-hydroxyiminopropanamide?
The InChIKey is FIWNIHBMVOBJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O2S/c10-7-2-1-6(16-7)3-4-12-9(14)5-8(11)13-15/h1-2,15H,3-5H2,(H2,11,13)(H,12,14).
What are the key properties of (3E)-3-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-3-hydroxyiminopropanamide?
(3E)-3-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-3-hydroxyiminopropanamide has a molecular weight of 261.73 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-3-hydroxyiminopropanamide is sourced from PubChem (CID 106041277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).