N-(3-amino-3-hydroxyimino-2-methylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

C14H21N3O2S — CID 76952994

IUPACN-(3-amino-3-hydroxyimino-2-methylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCC(CNC(=O)c1cc2c(s1)CCCCC2)C(N)=NO
InChIInChI=1S/C14H21N3O2S/c1-9(13(15)17-19)8-16-14(18)12-7-10-5-3-2-4-6-11(10)20-12/h7,9,19H,2-6,8H2,1H3,(H2,15,17)(H,16,18)
InChIKeyIKFGSCROWMFPTJ-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.13
Rot. Bonds4

About N-(3-amino-3-hydroxyimino-2-methylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

N-(3-amino-3-hydroxyimino-2-methylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 76952994) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is N-(3-amino-3-hydroxyimino-2-methylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-hydroxyimino-2-methylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
PubChem CID76952994
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC NameN-(3-amino-3-hydroxyimino-2-methylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCC(CNC(=O)c1cc2c(s1)CCCCC2)C(N)=NO
InChIInChI=1S/C14H21N3O2S/c1-9(13(15)17-19)8-16-14(18)12-7-10-5-3-2-4-6-11(10)20-12/h7,9,19H,2-6,8H2,1H3,(H2,15,17)(H,16,18)
InChIKeyIKFGSCROWMFPTJ-UHFFFAOYSA-N
XLogP2.13
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.13
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-2-methyl-3-sulfanylidenepropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 62665934
N-[(2S)-2-hydroxypropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 83030886
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 54992085
methyl 2-bromo-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)propanoate
CID 103492597
N-(4-hydroxy-2-methylbutyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 66109055
N-(4-hydroxy-2-methylbutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 66107982
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 77038369
N-(4-chloro-2-methylbutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 114306086
N-(4-hydroxy-2-methylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 66106403
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 77038794
(2S)-2-hydroxy-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)propanoic acid
CID 114006422
N-[2-(methylamino)propyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 120832251

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-hydroxyimino-2-methylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The IUPAC name of N-(3-amino-3-hydroxyimino-2-methylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 76952994) is N-(3-amino-3-hydroxyimino-2-methylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-(3-amino-3-hydroxyimino-2-methylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The canonical SMILES for N-(3-amino-3-hydroxyimino-2-methylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is CC(CNC(=O)c1cc2c(s1)CCCCC2)C(N)=NO.
What is the InChIKey of N-(3-amino-3-hydroxyimino-2-methylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The InChIKey is IKFGSCROWMFPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-9(13(15)17-19)8-16-14(18)12-7-10-5-3-2-4-6-11(10)20-12/h7,9,19H,2-6,8H2,1H3,(H2,15,17)(H,16,18).
What are the key properties of N-(3-amino-3-hydroxyimino-2-methylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
N-(3-amino-3-hydroxyimino-2-methylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 295.41 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-hydroxyimino-2-methylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 76952994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).