ethyl 2-[[5-[2-(4-acetyloxyoxolan-3-yl)oxy-2-oxoethoxy]-4-chloro-2-fluorophenyl]carbamothioyl]diazinane-1-carboxylate

C22H27ClFN3O8S — CID 54135165

IUPACethyl 2-[[5-[2-(4-acetyloxyoxolan-3-yl)oxy-2-oxoethoxy]-4-chloro-2-fluorophenyl]carbamothioyl]diazinane-1-carboxylate
SMILESCCOC(=O)N1CCCCN1C(=S)Nc1cc(OCC(=O)OC2COCC2OC(C)=O)c(Cl)cc1F
InChIInChI=1S/C22H27ClFN3O8S/c1-3-32-22(30)27-7-5-4-6-26(27)21(36)25-16-9-17(14(23)8-15(16)24)33-12-20(29)35-19-11-31-10-18(19)34-13(2)28/h8-9,18-19H,3-7,10-12H2,1-2H3,(H,25,36)
InChIKeyNXEBGDKWMNFTDN-UHFFFAOYSA-N
MW547.99 g/mol
LogP2.90
Rot. Bonds7

About ethyl 2-[[5-[2-(4-acetyloxyoxolan-3-yl)oxy-2-oxoethoxy]-4-chloro-2-fluorophenyl]carbamothioyl]diazinane-1-carboxylate

ethyl 2-[[5-[2-(4-acetyloxyoxolan-3-yl)oxy-2-oxoethoxy]-4-chloro-2-fluorophenyl]carbamothioyl]diazinane-1-carboxylate (PubChem CID 54135165) has the molecular formula C22H27ClFN3O8S and a molecular weight of 547.99 g/mol. Its IUPAC name is ethyl 2-[[5-[2-(4-acetyloxyoxolan-3-yl)oxy-2-oxoethoxy]-4-chloro-2-fluorophenyl]carbamothioyl]diazinane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[5-[2-(4-acetyloxyoxolan-3-yl)oxy-2-oxoethoxy]-4-chloro-2-fluorophenyl]carbamothioyl]diazinane-1-carboxylate
PubChem CID54135165
Molecular FormulaC22H27ClFN3O8S
Molecular Weight547.99 g/mol
Exact Mass547.12
IUPAC Nameethyl 2-[[5-[2-(4-acetyloxyoxolan-3-yl)oxy-2-oxoethoxy]-4-chloro-2-fluorophenyl]carbamothioyl]diazinane-1-carboxylate
SMILESCCOC(=O)N1CCCCN1C(=S)Nc1cc(OCC(=O)OC2COCC2OC(C)=O)c(Cl)cc1F
InChIInChI=1S/C22H27ClFN3O8S/c1-3-32-22(30)27-7-5-4-6-26(27)21(36)25-16-9-17(14(23)8-15(16)24)33-12-20(29)35-19-11-31-10-18(19)34-13(2)28/h8-9,18-19H,3-7,10-12H2,1-2H3,(H,25,36)
InChIKeyNXEBGDKWMNFTDN-UHFFFAOYSA-N
XLogP2.90
TPSA115.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.99
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1H-(1,2,4)Triazolo(1,2-a)pyridazin-1-one, 2-(4-chloro-2-fluoro-5-(1-methylethoxy)phenyl)hexahydro-3-thioxo-
CID 159008
Ethyl 2-[4-[2-chloro-4-fluoro-5-[4-(3-fluoropropyl)-1,4-dihydro-5-oxotetrazol-1-yl]phenoxy]phenoxy]propionate
CID 15079657
N-(4-chloro-2-fluoro-5-isopropoxyphenyl)tetrahydro-1(2H)-pyridazinecarbothioamide
CID 15590083
Ethyl 2-[(4-chloro-2-fluoro-5-propoxyphenyl)carbamothioyl]diazinane-1-carboxylate
CID 15590226
ethyl 2-(4-chloro-2-fluoro-5-(-methylethoxy)phenylaminothioxometyl)-3,4,5,6-tetrahydro1(2H)pyridazinecarboxylate
CID 15590227
Methyl 3-[(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)carbamoyl]-1,3,4-oxadiazinane-4-carboxylate
CID 18006101
Allyl 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-[1,3,5]triazinan-1-yl)-4-fluorophenoxy]propionate
CID 18176013
2-[2-Chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoic acid
CID 18176021
Ethyl 2-[2-chloro-5-(1-cyano-3-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-2-yl)-4-fluorophenoxy]propanoate
CID 19875194
Ethyl 2-[2-chloro-5-(1-cyano-3-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-2-yl)-4-fluorophenoxy]acetate
CID 19875257
(4-Acetyloxyoxolan-3-yl) 2-[2-chloro-4-fluoro-5-(1-oxo-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)phenoxy]acetate
CID 20078950
methyl (E)-4-[2-chloro-5-(diazinane-1-carbonylamino)-4-fluorophenoxy]pent-2-enoate
CID 21845336

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[2-(4-acetyloxyoxolan-3-yl)oxy-2-oxoethoxy]-4-chloro-2-fluorophenyl]carbamothioyl]diazinane-1-carboxylate?
The IUPAC name of ethyl 2-[[5-[2-(4-acetyloxyoxolan-3-yl)oxy-2-oxoethoxy]-4-chloro-2-fluorophenyl]carbamothioyl]diazinane-1-carboxylate (CID 54135165) is ethyl 2-[[5-[2-(4-acetyloxyoxolan-3-yl)oxy-2-oxoethoxy]-4-chloro-2-fluorophenyl]carbamothioyl]diazinane-1-carboxylate.
What is the SMILES notation for ethyl 2-[[5-[2-(4-acetyloxyoxolan-3-yl)oxy-2-oxoethoxy]-4-chloro-2-fluorophenyl]carbamothioyl]diazinane-1-carboxylate?
The canonical SMILES for ethyl 2-[[5-[2-(4-acetyloxyoxolan-3-yl)oxy-2-oxoethoxy]-4-chloro-2-fluorophenyl]carbamothioyl]diazinane-1-carboxylate is CCOC(=O)N1CCCCN1C(=S)Nc1cc(OCC(=O)OC2COCC2OC(C)=O)c(Cl)cc1F.
What is the InChIKey of ethyl 2-[[5-[2-(4-acetyloxyoxolan-3-yl)oxy-2-oxoethoxy]-4-chloro-2-fluorophenyl]carbamothioyl]diazinane-1-carboxylate?
The InChIKey is NXEBGDKWMNFTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFN3O8S/c1-3-32-22(30)27-7-5-4-6-26(27)21(36)25-16-9-17(14(23)8-15(16)24)33-12-20(29)35-19-11-31-10-18(19)34-13(2)28/h8-9,18-19H,3-7,10-12H2,1-2H3,(H,25,36).
What are the key properties of ethyl 2-[[5-[2-(4-acetyloxyoxolan-3-yl)oxy-2-oxoethoxy]-4-chloro-2-fluorophenyl]carbamothioyl]diazinane-1-carboxylate?
ethyl 2-[[5-[2-(4-acetyloxyoxolan-3-yl)oxy-2-oxoethoxy]-4-chloro-2-fluorophenyl]carbamothioyl]diazinane-1-carboxylate has a molecular weight of 547.99 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[2-(4-acetyloxyoxolan-3-yl)oxy-2-oxoethoxy]-4-chloro-2-fluorophenyl]carbamothioyl]diazinane-1-carboxylate is sourced from PubChem (CID 54135165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).