N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide

C13H19N3O2S — CID 77038369

IUPACN-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
SMILESCC(C)C(NC(=O)c1cc2c(s1)CCC2)C(N)=NO
InChIInChI=1S/C13H19N3O2S/c1-7(2)11(12(14)16-18)15-13(17)10-6-8-4-3-5-9(8)19-10/h6-7,11,18H,3-5H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyQPSMSTVMSHOMFR-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.74
Rot. Bonds4

About N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide

N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (PubChem CID 77038369) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
PubChem CID77038369
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC NameN-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
SMILESCC(C)C(NC(=O)c1cc2c(s1)CCC2)C(N)=NO
InChIInChI=1S/C13H19N3O2S/c1-7(2)11(12(14)16-18)15-13(17)10-6-8-4-3-5-9(8)19-10/h6-7,11,18H,3-5H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyQPSMSTVMSHOMFR-UHFFFAOYSA-N
XLogP1.74
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.74
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-(3-amino-3-hydroxyimino-2-methylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 76952994
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 77038794
N-[(2R)-3,3-dimethylbutan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 1247016
N-[(2R)-1-aminopropan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 104872897
N-(1-cyanoethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 61120456
N-(1-bromopropan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 114310501
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 54992085
N-(4-bromobutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 83180207
N-(3-oxopentan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 64991578
N-[(2R)-1-hydroxypropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 79027802
N-(3-oxobutan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 64996741
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 79246957

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The IUPAC name of N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (CID 77038369) is N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The canonical SMILES for N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is CC(C)C(NC(=O)c1cc2c(s1)CCC2)C(N)=NO.
What is the InChIKey of N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The InChIKey is QPSMSTVMSHOMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-7(2)11(12(14)16-18)15-13(17)10-6-8-4-3-5-9(8)19-10/h6-7,11,18H,3-5H2,1-2H3,(H2,14,16)(H,15,17).
What are the key properties of N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide has a molecular weight of 281.38 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is sourced from PubChem (CID 77038369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).