N-(1-amino-1-hydroxyiminopentan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide

C13H19N3O2S2 — CID 81261150

IUPACN-(1-amino-1-hydroxyiminopentan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
SMILESCCCC(NC(=O)c1cc2c(s1)CCSC2)C(N)=NO
InChIInChI=1S/C13H19N3O2S2/c1-2-3-9(12(14)16-18)15-13(17)11-6-8-7-19-5-4-10(8)20-11/h6,9,18H,2-5,7H2,1H3,(H2,14,16)(H,15,17)
InChIKeyWIWMWTMCCRFWAU-UHFFFAOYSA-N
MW313.45 g/mol
LogP2.18
Rot. Bonds5

About N-(1-amino-1-hydroxyiminopentan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide

N-(1-amino-1-hydroxyiminopentan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide (PubChem CID 81261150) has the molecular formula C13H19N3O2S2 and a molecular weight of 313.45 g/mol. Its IUPAC name is N-(1-amino-1-hydroxyiminopentan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-hydroxyiminopentan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
PubChem CID81261150
Molecular FormulaC13H19N3O2S2
Molecular Weight313.45 g/mol
Exact Mass313.09
IUPAC NameN-(1-amino-1-hydroxyiminopentan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
SMILESCCCC(NC(=O)c1cc2c(s1)CCSC2)C(N)=NO
InChIInChI=1S/C13H19N3O2S2/c1-2-3-9(12(14)16-18)15-13(17)11-6-8-7-19-5-4-10(8)20-11/h6,9,18H,2-5,7H2,1H3,(H2,14,16)(H,15,17)
InChIKeyWIWMWTMCCRFWAU-UHFFFAOYSA-N
XLogP2.18
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 52.18
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

N-[(2R)-1-hydroxybutan-2-yl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 113351917
N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81267478
N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81261239
2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)pentanoic acid
CID 43630338
5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)hexanoic acid
CID 82854118
(2S)-2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)propanoic acid
CID 81267842
N-(1-chloro-3-methylbutan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 114305649
1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3-methylhexan-1-one
CID 114968789
N-(1-amino-2-methylpropan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81261404
N-(1-amino-1-hydroxyiminopentan-2-yl)thiadiazole-5-carboxamide
CID 77060505
N-[(1Z)-1-amino-1-hydroxyiminopentan-2-yl]-3,5-dihydroxybenzamide
CID 107705570
methyl 2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)acetate
CID 80708882

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-hydroxyiminopentan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
The IUPAC name of N-(1-amino-1-hydroxyiminopentan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide (CID 81261150) is N-(1-amino-1-hydroxyiminopentan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide.
What is the SMILES notation for N-(1-amino-1-hydroxyiminopentan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
The canonical SMILES for N-(1-amino-1-hydroxyiminopentan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide is CCCC(NC(=O)c1cc2c(s1)CCSC2)C(N)=NO.
What is the InChIKey of N-(1-amino-1-hydroxyiminopentan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
The InChIKey is WIWMWTMCCRFWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S2/c1-2-3-9(12(14)16-18)15-13(17)11-6-8-7-19-5-4-10(8)20-11/h6,9,18H,2-5,7H2,1H3,(H2,14,16)(H,15,17).
What are the key properties of N-(1-amino-1-hydroxyiminopentan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
N-(1-amino-1-hydroxyiminopentan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide has a molecular weight of 313.45 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-hydroxyiminopentan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide is sourced from PubChem (CID 81261150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).