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

C19H23ClN2O4S2 — CID 90287182

IUPACtert-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
SMILESC#Cc1cc(Cl)c([C@]2(C)CS(=O)(=O)C3(CCC3)C(NC(=O)OC(C)(C)C)=N2)s1
InChIInChI=1S/C19H23ClN2O4S2/c1-6-12-10-13(20)14(27-12)18(5)11-28(24,25)19(8-7-9-19)15(22-18)21-16(23)26-17(2,3)4/h1,10H,7-9,11H2,2-5H3,(H,21,22,23)/t18-/m0/s1
InChIKeyKSXKKBMZRWGQSB-SFHVURJKSA-N
MW442.99 g/mol
LogP3.87
Rot. Bonds1

About 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

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 (PubChem CID 90287182) has the molecular formula C19H23ClN2O4S2 and a molecular weight of 442.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID90287182
Molecular FormulaC19H23ClN2O4S2
Molecular Weight442.99 g/mol
Exact Mass442.08
IUPAC Nametert-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
SMILESC#Cc1cc(Cl)c([C@]2(C)CS(=O)(=O)C3(CCC3)C(NC(=O)OC(C)(C)C)=N2)s1
InChIInChI=1S/C19H23ClN2O4S2/c1-6-12-10-13(20)14(27-12)18(5)11-28(24,25)19(8-7-9-19)15(22-18)21-16(23)26-17(2,3)4/h1,10H,7-9,11H2,2-5H3,(H,21,22,23)/t18-/m0/s1
InChIKeyKSXKKBMZRWGQSB-SFHVURJKSA-N
XLogP3.87
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.99
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[(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-[(3S)-3-(3-chloro-5-methylthiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate
CID 90137855
tert-butyl N-[(7R)-7-(5-amino-2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate
CID 86715817
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-[(5S)-5-(3-chloro-5-formylthiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 118406531
tert-butyl N-[(5S)-5-(3-chloro-5-isocyanothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 123962560
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
tert-butyl N-[(7R)-7-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate
CID 142379276
tert-butyl N-[(5S)-5-[5-(benzamidocarbamoyl)-3-chlorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]carbamate
CID 126634066
tert-butyl N-[(3R)-3-(2-bromo-5-fluoro-4-pyridinyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate
CID 86715844
tert-butyl N-[(5S)-5-(3-chloro-5-imidazo[1,2-a]pyridin-2-ylthiophen-2-yl)-2,5-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]carbamate
CID 126634264

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#Cc1cc(Cl)c([C@]2(C)CS(=O)(=O)C3(CCC3)C(NC(=O)OC(C)(C)C)=N2)s1.
What is the InChIKey of 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?
The InChIKey is KSXKKBMZRWGQSB-SFHVURJKSA-N. The full InChI is InChI=1S/C19H23ClN2O4S2/c1-6-12-10-13(20)14(27-12)18(5)11-28(24,25)19(8-7-9-19)15(22-18)21-16(23)26-17(2,3)4/h1,10H,7-9,11H2,2-5H3,(H,21,22,23)/t18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 442.99 g/mol, XLogP of 3.87, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90287182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).