N-(3-amino-3-hydroxyiminopropyl)-4-methoxythiophene-2-carboxamide

C9H13N3O3S — CID 81124953

IUPACN-(3-amino-3-hydroxyiminopropyl)-4-methoxythiophene-2-carboxamide
SMILESCOc1csc(C(=O)NCCC(N)=NO)c1
InChIInChI=1S/C9H13N3O3S/c1-15-6-4-7(16-5-6)9(13)11-3-2-8(10)12-14/h4-5,14H,2-3H2,1H3,(H2,10,12)(H,11,13)
InChIKeyLOTPOMNITNWDEN-UHFFFAOYSA-N
MW243.29 g/mol
LogP0.62
Rot. Bonds5

About N-(3-amino-3-hydroxyiminopropyl)-4-methoxythiophene-2-carboxamide

N-(3-amino-3-hydroxyiminopropyl)-4-methoxythiophene-2-carboxamide (PubChem CID 81124953) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is N-(3-amino-3-hydroxyiminopropyl)-4-methoxythiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-hydroxyiminopropyl)-4-methoxythiophene-2-carboxamide
PubChem CID81124953
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC NameN-(3-amino-3-hydroxyiminopropyl)-4-methoxythiophene-2-carboxamide
SMILESCOc1csc(C(=O)NCCC(N)=NO)c1
InChIInChI=1S/C9H13N3O3S/c1-15-6-4-7(16-5-6)9(13)11-3-2-8(10)12-14/h4-5,14H,2-3H2,1H3,(H2,10,12)(H,11,13)
InChIKeyLOTPOMNITNWDEN-UHFFFAOYSA-N
XLogP0.62
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-methoxy-N-[2-(methylamino)ethyl]thiophene-2-carboxamide
CID 81122879
N-(2-amino-2-hydroxyiminoethyl)-4-methoxy-N-methylthiophene-2-carboxamide
CID 81124563
N-(4-hydroxybutyl)-4-methoxythiophene-2-carboxamide
CID 106843518
N-(3-chlorobutyl)-4-methoxythiophene-2-carboxamide
CID 114301701
N-(5-chloropentyl)-4-methoxythiophene-2-carboxamide
CID 107321593
N-(6-bromohexyl)-4-methoxythiophene-2-carboxamide
CID 107847519
N-[2-(4-aminophenyl)ethyl]-4-methoxythiophene-2-carboxamide
CID 81117472
N-(3-amino-3-hydroxyiminopropyl)-2,4,5-trimethoxybenzamide
CID 76948222
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methoxythiophene-2-carboxamide
CID 103800830
4-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]thiophene-2-carboxamide
CID 113258486
N-(2-hydroxypropyl)-4-methoxythiophene-2-carboxamide
CID 81121281
N-(3-amino-3-hydroxyiminopropyl)-3,4,5-trimethoxybenzamide
CID 76952749

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-4-methoxythiophene-2-carboxamide?
The IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-4-methoxythiophene-2-carboxamide (CID 81124953) is N-(3-amino-3-hydroxyiminopropyl)-4-methoxythiophene-2-carboxamide.
What is the SMILES notation for N-(3-amino-3-hydroxyiminopropyl)-4-methoxythiophene-2-carboxamide?
The canonical SMILES for N-(3-amino-3-hydroxyiminopropyl)-4-methoxythiophene-2-carboxamide is COc1csc(C(=O)NCCC(N)=NO)c1.
What is the InChIKey of N-(3-amino-3-hydroxyiminopropyl)-4-methoxythiophene-2-carboxamide?
The InChIKey is LOTPOMNITNWDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-15-6-4-7(16-5-6)9(13)11-3-2-8(10)12-14/h4-5,14H,2-3H2,1H3,(H2,10,12)(H,11,13).
What are the key properties of N-(3-amino-3-hydroxyiminopropyl)-4-methoxythiophene-2-carboxamide?
N-(3-amino-3-hydroxyiminopropyl)-4-methoxythiophene-2-carboxamide has a molecular weight of 243.29 g/mol, XLogP of 0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-hydroxyiminopropyl)-4-methoxythiophene-2-carboxamide is sourced from PubChem (CID 81124953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).