5-(1-benzothiophen-4-yl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one

C19H21NO3S — CID 135626451

IUPAC5-(1-benzothiophen-4-yl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one
SMILESCCO/N=C(/CC)C1=C(O)CC(c2cccc3sccc23)CC1=O
InChIInChI=1S/C19H21NO3S/c1-3-15(20-23-4-2)19-16(21)10-12(11-17(19)22)13-6-5-7-18-14(13)8-9-24-18/h5-9,12,21H,3-4,10-11H2,1-2H3/b20-15-
InChIKeyAQTNTNZVKKQBHE-HKWRFOASSA-N
MW343.45 g/mol
LogP4.96
Rot. Bonds5

About 5-(1-benzothiophen-4-yl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one

5-(1-benzothiophen-4-yl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one (PubChem CID 135626451) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 5-(1-benzothiophen-4-yl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(1-benzothiophen-4-yl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one
PubChem CID135626451
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name5-(1-benzothiophen-4-yl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one
SMILESCCO/N=C(/CC)C1=C(O)CC(c2cccc3sccc23)CC1=O
InChIInChI=1S/C19H21NO3S/c1-3-15(20-23-4-2)19-16(21)10-12(11-17(19)22)13-6-5-7-18-14(13)8-9-24-18/h5-9,12,21H,3-4,10-11H2,1-2H3/b20-15-
InChIKeyAQTNTNZVKKQBHE-HKWRFOASSA-N
XLogP4.96
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophen-4-yl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 5-(1-benzothiophen-4-yl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one (CID 135626451) is 5-(1-benzothiophen-4-yl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 5-(1-benzothiophen-4-yl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 5-(1-benzothiophen-4-yl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one is CCO/N=C(/CC)C1=C(O)CC(c2cccc3sccc23)CC1=O.
What is the InChIKey of 5-(1-benzothiophen-4-yl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one?
The InChIKey is AQTNTNZVKKQBHE-HKWRFOASSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-3-15(20-23-4-2)19-16(21)10-12(11-17(19)22)13-6-5-7-18-14(13)8-9-24-18/h5-9,12,21H,3-4,10-11H2,1-2H3/b20-15-.
What are the key properties of 5-(1-benzothiophen-4-yl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one?
5-(1-benzothiophen-4-yl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one has a molecular weight of 343.45 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzothiophen-4-yl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 135626451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).