2-[(Z)-N-[(5-chlorothiophen-2-yl)methoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one

C19H24ClNO3S2 — CID 135789545

IUPAC2-[(Z)-N-[(5-chlorothiophen-2-yl)methoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one
SMILESCC/C(=N/OCc1ccc(Cl)s1)C1=C(O)CC(C2CCCSC2)CC1=O
InChIInChI=1S/C19H24ClNO3S2/c1-2-15(21-24-10-14-5-6-18(20)26-14)19-16(22)8-13(9-17(19)23)12-4-3-7-25-11-12/h5-6,12-13,22H,2-4,7-11H2,1H3/b21-15-
InChIKeyKAXAFQUEDITBDN-QNGOZBTKSA-N
MW413.99 g/mol
LogP5.62
Rot. Bonds6

About 2-[(Z)-N-[(5-chlorothiophen-2-yl)methoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one

2-[(Z)-N-[(5-chlorothiophen-2-yl)methoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one (PubChem CID 135789545) has the molecular formula C19H24ClNO3S2 and a molecular weight of 413.99 g/mol. Its IUPAC name is 2-[(Z)-N-[(5-chlorothiophen-2-yl)methoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(Z)-N-[(5-chlorothiophen-2-yl)methoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one
PubChem CID135789545
Molecular FormulaC19H24ClNO3S2
Molecular Weight413.99 g/mol
Exact Mass413.09
IUPAC Name2-[(Z)-N-[(5-chlorothiophen-2-yl)methoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one
SMILESCC/C(=N/OCc1ccc(Cl)s1)C1=C(O)CC(C2CCCSC2)CC1=O
InChIInChI=1S/C19H24ClNO3S2/c1-2-15(21-24-10-14-5-6-18(20)26-14)19-16(22)8-13(9-17(19)23)12-4-3-7-25-11-12/h5-6,12-13,22H,2-4,7-11H2,1H3/b21-15-
InChIKeyKAXAFQUEDITBDN-QNGOZBTKSA-N
XLogP5.62
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.99
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cyclohex-2-en-1-one;2-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one
CID 173293857
2-[(E)-N-[2-(4-chlorophenoxy)propoxy]-C-propylcarbonimidoyl]-3-oxo-5-(thian-3-yl)cyclohexen-1-olate
CID 20744058
2-[(E)-N-[1-(4-chlorophenoxy)ethoxy]-C-propylcarbonimidoyl]-3-oxo-5-(thian-3-yl)cyclohexen-1-olate
CID 58583022
2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one;5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid;5-(methoxymethyl)-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid
CID 136663250
2-(2,3-dimethylbutyl)-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one
CID 166518624
5-(1-benzothiophen-4-yl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one
CID 135626451
2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-prop-2-enylcyclohex-2-en-1-one
CID 137196060
(5R)-2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-prop-2-enylcyclohex-2-en-1-one
CID 136733865
N-[(5-chlorothiophen-2-yl)methoxy]cyclobutanimine
CID 131008498
2-(N-ethoxy-C-ethylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
CID 137143316
5-(4-butylsulfanylphenyl)-2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one
CID 135666733
tert-butyl (5-chlorothiophen-2-yl)methyl carbonate
CID 175192164

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-N-[(5-chlorothiophen-2-yl)methoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one?
The IUPAC name of 2-[(Z)-N-[(5-chlorothiophen-2-yl)methoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one (CID 135789545) is 2-[(Z)-N-[(5-chlorothiophen-2-yl)methoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-[(Z)-N-[(5-chlorothiophen-2-yl)methoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one?
The canonical SMILES for 2-[(Z)-N-[(5-chlorothiophen-2-yl)methoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one is CC/C(=N/OCc1ccc(Cl)s1)C1=C(O)CC(C2CCCSC2)CC1=O.
What is the InChIKey of 2-[(Z)-N-[(5-chlorothiophen-2-yl)methoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one?
The InChIKey is KAXAFQUEDITBDN-QNGOZBTKSA-N. The full InChI is InChI=1S/C19H24ClNO3S2/c1-2-15(21-24-10-14-5-6-18(20)26-14)19-16(22)8-13(9-17(19)23)12-4-3-7-25-11-12/h5-6,12-13,22H,2-4,7-11H2,1H3/b21-15-.
What are the key properties of 2-[(Z)-N-[(5-chlorothiophen-2-yl)methoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one?
2-[(Z)-N-[(5-chlorothiophen-2-yl)methoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one has a molecular weight of 413.99 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-N-[(5-chlorothiophen-2-yl)methoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 135789545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).