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

C32H41ClN2O4S2 — CID 144538961

IUPACtert-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
SMILESCC.CC(C)(C)OC(=O)NC1=N[C@](C)(c2sc(C#CC3(c4ccccc4)CCCC3)cc2Cl)CS(=O)(=O)C12CCC2
InChIInChI=1S/C30H35ClN2O4S2.C2H6/c1-27(2,3)37-26(34)32-25-30(16-10-17-30)39(35,36)20-28(4,33-25)24-23(31)19-22(38-24)13-18-29(14-8-9-15-29)21-11-6-5-7-12-21;1-2/h5-7,11-12,19H,8-10,14-17,20H2,1-4H3,(H,32,33,34);1-2H3/t28-;/m0./s1
InChIKeyQGVJOTUPYCLGAY-JCOPYZAKSA-N
MW617.28 g/mol
LogP7.78
Rot. Bonds2

About 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

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 (PubChem CID 144538961) has the molecular formula C32H41ClN2O4S2 and a molecular weight of 617.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID144538961
Molecular FormulaC32H41ClN2O4S2
Molecular Weight617.28 g/mol
Exact Mass616.22
IUPAC Nametert-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
SMILESCC.CC(C)(C)OC(=O)NC1=N[C@](C)(c2sc(C#CC3(c4ccccc4)CCCC3)cc2Cl)CS(=O)(=O)C12CCC2
InChIInChI=1S/C30H35ClN2O4S2.C2H6/c1-27(2,3)37-26(34)32-25-30(16-10-17-30)39(35,36)20-28(4,33-25)24-23(31)19-22(38-24)13-18-29(14-8-9-15-29)21-11-6-5-7-12-21;1-2/h5-7,11-12,19H,8-10,14-17,20H2,1-4H3,(H,32,33,34);1-2H3/t28-;/m0./s1
InChIKeyQGVJOTUPYCLGAY-JCOPYZAKSA-N
XLogP7.78
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.28
LogP ≤ 57.78
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-[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 with MolForge

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Related Compounds

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-[(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-[(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
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-[5-(benzamidocarbamoyl)-3-chlorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]carbamate
CID 126634066
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-isocyanothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 123962560
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
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-[5-[3-chloro-5-(3,4-dimethyl-1-phenyl-4H-pyridazin-5-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 123805347

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC(C)(C)OC(=O)NC1=N[C@](C)(c2sc(C#CC3(c4ccccc4)CCCC3)cc2Cl)CS(=O)(=O)C12CCC2.
What is the InChIKey of 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?
The InChIKey is QGVJOTUPYCLGAY-JCOPYZAKSA-N. The full InChI is InChI=1S/C30H35ClN2O4S2.C2H6/c1-27(2,3)37-26(34)32-25-30(16-10-17-30)39(35,36)20-28(4,33-25)24-23(31)19-22(38-24)13-18-29(14-8-9-15-29)21-11-6-5-7-12-21;1-2/h5-7,11-12,19H,8-10,14-17,20H2,1-4H3,(H,32,33,34);1-2H3/t28-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 617.28 g/mol, XLogP of 7.78, 2 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-[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 is sourced from PubChem (CID 144538961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).