methyl 5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophene-2-carboxylate

C16H21ClN2O4S2 — CID 89419947

IUPACmethyl 5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophene-2-carboxylate
SMILESCOC(=O)c1cc(Cl)c([C@]2(C)CS(=O)(=O)C3(CCCCC3)C(N)=N2)s1
InChIInChI=1S/C16H21ClN2O4S2/c1-15(12-10(17)8-11(24-12)13(20)23-2)9-25(21,22)16(14(18)19-15)6-4-3-5-7-16/h8H,3-7,9H2,1-2H3,(H2,18,19)/t15-/m0/s1
InChIKeyPCYBVHZNKQOHRM-HNNXBMFYSA-N
MW404.94 g/mol
LogP2.89
Rot. Bonds2

About methyl 5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophene-2-carboxylate

methyl 5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophene-2-carboxylate (PubChem CID 89419947) has the molecular formula C16H21ClN2O4S2 and a molecular weight of 404.94 g/mol. Its IUPAC name is methyl 5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophene-2-carboxylate
PubChem CID89419947
Molecular FormulaC16H21ClN2O4S2
Molecular Weight404.94 g/mol
Exact Mass404.06
IUPAC Namemethyl 5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophene-2-carboxylate
SMILESCOC(=O)c1cc(Cl)c([C@]2(C)CS(=O)(=O)C3(CCCCC3)C(N)=N2)s1
InChIInChI=1S/C16H21ClN2O4S2/c1-15(12-10(17)8-11(24-12)13(20)23-2)9-25(21,22)16(14(18)19-15)6-4-3-5-7-16/h8H,3-7,9H2,1-2H3,(H2,18,19)/t15-/m0/s1
InChIKeyPCYBVHZNKQOHRM-HNNXBMFYSA-N
XLogP2.89
TPSA98.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.94
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophene-2-carboxylate?
The IUPAC name of methyl 5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophene-2-carboxylate (CID 89419947) is methyl 5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophene-2-carboxylate is COC(=O)c1cc(Cl)c([C@]2(C)CS(=O)(=O)C3(CCCCC3)C(N)=N2)s1.
What is the InChIKey of methyl 5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophene-2-carboxylate?
The InChIKey is PCYBVHZNKQOHRM-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21ClN2O4S2/c1-15(12-10(17)8-11(24-12)13(20)23-2)9-25(21,22)16(14(18)19-15)6-4-3-5-7-16/h8H,3-7,9H2,1-2H3,(H2,18,19)/t15-/m0/s1.
What are the key properties of methyl 5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophene-2-carboxylate?
methyl 5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophene-2-carboxylate has a molecular weight of 404.94 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophene-2-carboxylate is sourced from PubChem (CID 89419947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).