methyl 4-chloro-5-[9-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5λ4-thia-8-azaspiro[3.5]non-8-en-7-yl]thiophene-2-carboxylate

C18H23ClN2O5S2 — CID 144538893

IUPACmethyl 4-chloro-5-[9-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5λ4-thia-8-azaspiro[3.5]non-8-en-7-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(Cl)c(C2CS(=O)C3(CCC3)C(NC(=O)OC(C)(C)C)=N2)s1
InChIInChI=1S/C18H23ClN2O5S2/c1-17(2,3)26-16(23)21-15-18(6-5-7-18)28(24)9-11(20-15)13-10(19)8-12(27-13)14(22)25-4/h8,11H,5-7,9H2,1-4H3,(H,20,21,23)
InChIKeyLOCGOEVRRICUMZ-UHFFFAOYSA-N
MW446.98 g/mol
LogP3.84
Rot. Bonds2

About methyl 4-chloro-5-[9-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5λ4-thia-8-azaspiro[3.5]non-8-en-7-yl]thiophene-2-carboxylate

methyl 4-chloro-5-[9-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5λ4-thia-8-azaspiro[3.5]non-8-en-7-yl]thiophene-2-carboxylate (PubChem CID 144538893) has the molecular formula C18H23ClN2O5S2 and a molecular weight of 446.98 g/mol. Its IUPAC name is methyl 4-chloro-5-[9-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5λ4-thia-8-azaspiro[3.5]non-8-en-7-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-5-[9-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5λ4-thia-8-azaspiro[3.5]non-8-en-7-yl]thiophene-2-carboxylate
PubChem CID144538893
Molecular FormulaC18H23ClN2O5S2
Molecular Weight446.98 g/mol
Exact Mass446.07
IUPAC Namemethyl 4-chloro-5-[9-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5λ4-thia-8-azaspiro[3.5]non-8-en-7-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(Cl)c(C2CS(=O)C3(CCC3)C(NC(=O)OC(C)(C)C)=N2)s1
InChIInChI=1S/C18H23ClN2O5S2/c1-17(2,3)26-16(23)21-15-18(6-5-7-18)28(24)9-11(20-15)13-10(19)8-12(27-13)14(22)25-4/h8,11H,5-7,9H2,1-4H3,(H,20,21,23)
InChIKeyLOCGOEVRRICUMZ-UHFFFAOYSA-N
XLogP3.84
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-chloro-5-[9-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5λ4-thia-8-azaspiro[3.5]non-8-en-7-yl]thiophene-2-carboxylate with MolForge

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Related Compounds

methyl 4-chloro-5-[(3S)-3,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]thiophene-2-carboxylate
CID 126633636
tert-butyl N-[(4S)-4-(5-bromo-3-chlorothiophen-2-yl)-5,6-dihydro-4H-1,3-thiazin-2-yl]carbamate
CID 144650951
methyl 2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate
CID 146241727
tert-butyl N-[(7S)-7-(3-chloro-5-ethynylthiophen-2-yl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate
CID 90287182
tert-butyl N-[(3S)-3-(3-chloro-5-methylthiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate
CID 90137855
5-(5-amino-6,6-dimethyl-1-oxo-2,3-dihydro-1,4-thiazin-3-yl)-4-chloro-N-[(4-chlorophenyl)methyl]thiophene-2-carboxamide
CID 126633662
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophene-2-carboxylate
CID 142499829
5-[(4aS)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid
CID 70855277
tert-butyl N-[(7S)-7-[3-chloro-5-(2-iodosulfanylethynyl)thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate
CID 144538938
tert-butyl N-(5-chlorothiophen-2-yl)carbamate
CID 11601095
tert-butyl N-[(7S)-7-[3-chloro-5-[2-(1-phenylcyclopentyl)ethynyl]thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate;ethane
CID 144538961
tert-butyl N-[(5S)-5-(5-acetyl-3-chlorothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 118406526

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-5-[9-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5λ4-thia-8-azaspiro[3.5]non-8-en-7-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 4-chloro-5-[9-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5λ4-thia-8-azaspiro[3.5]non-8-en-7-yl]thiophene-2-carboxylate (CID 144538893) is methyl 4-chloro-5-[9-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5λ4-thia-8-azaspiro[3.5]non-8-en-7-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-chloro-5-[9-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5λ4-thia-8-azaspiro[3.5]non-8-en-7-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-chloro-5-[9-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5λ4-thia-8-azaspiro[3.5]non-8-en-7-yl]thiophene-2-carboxylate is COC(=O)c1cc(Cl)c(C2CS(=O)C3(CCC3)C(NC(=O)OC(C)(C)C)=N2)s1.
What is the InChIKey of methyl 4-chloro-5-[9-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5λ4-thia-8-azaspiro[3.5]non-8-en-7-yl]thiophene-2-carboxylate?
The InChIKey is LOCGOEVRRICUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O5S2/c1-17(2,3)26-16(23)21-15-18(6-5-7-18)28(24)9-11(20-15)13-10(19)8-12(27-13)14(22)25-4/h8,11H,5-7,9H2,1-4H3,(H,20,21,23).
What are the key properties of methyl 4-chloro-5-[9-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5λ4-thia-8-azaspiro[3.5]non-8-en-7-yl]thiophene-2-carboxylate?
methyl 4-chloro-5-[9-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5λ4-thia-8-azaspiro[3.5]non-8-en-7-yl]thiophene-2-carboxylate has a molecular weight of 446.98 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-5-[9-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5λ4-thia-8-azaspiro[3.5]non-8-en-7-yl]thiophene-2-carboxylate is sourced from PubChem (CID 144538893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).