5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide

C22H27ClN4O3S2 — CID 89419907

IUPAC5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide
SMILESCCc1cccc(NC(=O)c2cc(Cl)c([C@]3(C)CS(=O)(=O)C4(CCCCC4)C(N)=N3)s2)n1
InChIInChI=1S/C22H27ClN4O3S2/c1-3-14-8-7-9-17(25-14)26-19(28)16-12-15(23)18(31-16)21(2)13-32(29,30)22(20(24)27-21)10-5-4-6-11-22/h7-9,12H,3-6,10-11,13H2,1-2H3,(H2,24,27)(H,25,26,28)/t21-/m0/s1
InChIKeyCJJZWGMYUZUOFV-NRFANRHFSA-N
MW495.07 g/mol
LogP4.31
Rot. Bonds4

About 5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide

5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide (PubChem CID 89419907) has the molecular formula C22H27ClN4O3S2 and a molecular weight of 495.07 g/mol. Its IUPAC name is 5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide
PubChem CID89419907
Molecular FormulaC22H27ClN4O3S2
Molecular Weight495.07 g/mol
Exact Mass494.12
IUPAC Name5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide
SMILESCCc1cccc(NC(=O)c2cc(Cl)c([C@]3(C)CS(=O)(=O)C4(CCCCC4)C(N)=N3)s2)n1
InChIInChI=1S/C22H27ClN4O3S2/c1-3-14-8-7-9-17(25-14)26-19(28)16-12-15(23)18(31-16)21(2)13-32(29,30)22(20(24)27-21)10-5-4-6-11-22/h7-9,12H,3-6,10-11,13H2,1-2H3,(H2,24,27)(H,25,26,28)/t21-/m0/s1
InChIKeyCJJZWGMYUZUOFV-NRFANRHFSA-N
XLogP4.31
TPSA114.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.07
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide?
The IUPAC name of 5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide (CID 89419907) is 5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide?
The canonical SMILES for 5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide is CCc1cccc(NC(=O)c2cc(Cl)c([C@]3(C)CS(=O)(=O)C4(CCCCC4)C(N)=N3)s2)n1.
What is the InChIKey of 5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide?
The InChIKey is CJJZWGMYUZUOFV-NRFANRHFSA-N. The full InChI is InChI=1S/C22H27ClN4O3S2/c1-3-14-8-7-9-17(25-14)26-19(28)16-12-15(23)18(31-16)21(2)13-32(29,30)22(20(24)27-21)10-5-4-6-11-22/h7-9,12H,3-6,10-11,13H2,1-2H3,(H2,24,27)(H,25,26,28)/t21-/m0/s1.
What are the key properties of 5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide?
5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide has a molecular weight of 495.07 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide is sourced from PubChem (CID 89419907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).