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

C19H22ClIN2O4S3 — CID 144538938

About 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

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 (PubChem CID 144538938) has the molecular formula C19H22ClIN2O4S3 and a molecular weight of 600.95 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 144538938
• Molecular Formula: C19H22ClIN2O4S3
• Molecular Weight: 600.95 g/mol
• Exact Mass: 599.95
• IUPAC Name: 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
• SMILES: CC(C)(C)OC(=O)NC1=N[C@](C)(c2sc(C#CSI)cc2Cl)CS(=O)(=O)C12CCC2
• InChI: InChI=1S/C19H22ClIN2O4S3/c1-17(2,3)27-16(24)22-15-19(7-5-8-19)30(25,26)11-18(4,23-15)14-13(20)10-12(29-14)6-9-28-21/h10H,5,7-8,11H2,1-4H3,(H,22,23,24)/t18-/m0/s1
• InChIKey: QVWHLRDHWVCCRS-SFHVURJKSA-N
• XLogP: 5.28
• TPSA: 84.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.95
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)OC(=O)NC1=N[C@](C)(c2sc(C#CSI)cc2Cl)CS(=O)(=O)C12CCC2.

What is the InChIKey of 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?

The InChIKey is QVWHLRDHWVCCRS-SFHVURJKSA-N. The full InChI is InChI=1S/C19H22ClIN2O4S3/c1-17(2,3)27-16(24)22-15-19(7-5-8-19)30(25,26)11-18(4,23-15)14-13(20)10-12(29-14)6-9-28-21/h10H,5,7-8,11H2,1-4H3,(H,22,23,24)/t18-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 600.95 g/mol, XLogP of 5.28, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 144538938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).