ethyl 8-(4-chloro-2-methoxycarbonylanilino)sulfanyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate

C19H22ClNO6S — CID 143426299

IUPACethyl 8-(4-chloro-2-methoxycarbonylanilino)sulfanyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCOC(=O)C1=CC2(CCC1SNc1ccc(Cl)cc1C(=O)OC)OCCO2
InChIInChI=1S/C19H22ClNO6S/c1-3-25-18(23)14-11-19(26-8-9-27-19)7-6-16(14)28-21-15-5-4-12(20)10-13(15)17(22)24-2/h4-5,10-11,16,21H,3,6-9H2,1-2H3
InChIKeyCEEIWHLDIPJDDO-UHFFFAOYSA-N
MW427.91 g/mol
LogP3.58
Rot. Bonds6

About ethyl 8-(4-chloro-2-methoxycarbonylanilino)sulfanyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate

ethyl 8-(4-chloro-2-methoxycarbonylanilino)sulfanyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (PubChem CID 143426299) has the molecular formula C19H22ClNO6S and a molecular weight of 427.91 g/mol. Its IUPAC name is ethyl 8-(4-chloro-2-methoxycarbonylanilino)sulfanyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.

Molecular Properties

Compound Nameethyl 8-(4-chloro-2-methoxycarbonylanilino)sulfanyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
PubChem CID143426299
Molecular FormulaC19H22ClNO6S
Molecular Weight427.91 g/mol
Exact Mass427.09
IUPAC Nameethyl 8-(4-chloro-2-methoxycarbonylanilino)sulfanyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCOC(=O)C1=CC2(CCC1SNc1ccc(Cl)cc1C(=O)OC)OCCO2
InChIInChI=1S/C19H22ClNO6S/c1-3-25-18(23)14-11-19(26-8-9-27-19)7-6-16(14)28-21-15-5-4-12(20)10-13(15)17(22)24-2/h4-5,10-11,16,21H,3,6-9H2,1-2H3
InChIKeyCEEIWHLDIPJDDO-UHFFFAOYSA-N
XLogP3.58
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 8-(4-chloro-2-methoxycarbonylanilino)sulfanyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate with MolForge

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Related Compounds

ethyl 8-(2,4-dichloroanilino)sulfanyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 143426348
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ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3,3-dimethoxycyclohexene-1-carboxylate
CID 134346014
(3-methyloxetan-3-yl)methyl 5-chloro-2-(ethylamino)benzoate
CID 99795603
methyl 5-chloro-2-(2-ethoxy-2-oxoacetyl)benzoate
CID 146010455
methyl 5-chloro-2-[(2-ethoxyacetyl)amino]benzoate
CID 11425737
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
methyl 5-chloro-2-(spiro[5.5]undecane-4-carbonylamino)benzoate
CID 66680099
methyl 5-chloro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzoate
CID 79907432
methyl 5-chloro-2-(sulfamoylamino)benzoate
CID 112573330
methyl 5-chloro-2-cyclopropyloxybenzoate
CID 66846877
methyl 5-chloro-2-(pentylamino)benzoate
CID 18803223

Frequently Asked Questions

What is the IUPAC name of ethyl 8-(4-chloro-2-methoxycarbonylanilino)sulfanyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The IUPAC name of ethyl 8-(4-chloro-2-methoxycarbonylanilino)sulfanyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (CID 143426299) is ethyl 8-(4-chloro-2-methoxycarbonylanilino)sulfanyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.
What is the SMILES notation for ethyl 8-(4-chloro-2-methoxycarbonylanilino)sulfanyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The canonical SMILES for ethyl 8-(4-chloro-2-methoxycarbonylanilino)sulfanyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is CCOC(=O)C1=CC2(CCC1SNc1ccc(Cl)cc1C(=O)OC)OCCO2.
What is the InChIKey of ethyl 8-(4-chloro-2-methoxycarbonylanilino)sulfanyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The InChIKey is CEEIWHLDIPJDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO6S/c1-3-25-18(23)14-11-19(26-8-9-27-19)7-6-16(14)28-21-15-5-4-12(20)10-13(15)17(22)24-2/h4-5,10-11,16,21H,3,6-9H2,1-2H3.
What are the key properties of ethyl 8-(4-chloro-2-methoxycarbonylanilino)sulfanyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
ethyl 8-(4-chloro-2-methoxycarbonylanilino)sulfanyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate has a molecular weight of 427.91 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(4-chloro-2-methoxycarbonylanilino)sulfanyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is sourced from PubChem (CID 143426299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).