5-[(6S)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide

C19H21ClN4O3S2 — CID 89419877

IUPAC5-[(6S)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide
SMILESCCc1cccc(NC(=O)c2cc(Cl)c([C@]3(C)CS(=O)(=O)C4(CC4)C(N)=N3)s2)n1
InChIInChI=1S/C19H21ClN4O3S2/c1-3-11-5-4-6-14(22-11)23-16(25)13-9-12(20)15(28-13)18(2)10-29(26,27)19(7-8-19)17(21)24-18/h4-6,9H,3,7-8,10H2,1-2H3,(H2,21,24)(H,22,23,25)/t18-/m0/s1
InChIKeyQSAWERYBYXJFPA-SFHVURJKSA-N
MW452.99 g/mol
LogP3.14
Rot. Bonds4

About 5-[(6S)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide

5-[(6S)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide (PubChem CID 89419877) has the molecular formula C19H21ClN4O3S2 and a molecular weight of 452.99 g/mol. Its IUPAC name is 5-[(6S)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(6S)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide
PubChem CID89419877
Molecular FormulaC19H21ClN4O3S2
Molecular Weight452.99 g/mol
Exact Mass452.07
IUPAC Name5-[(6S)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide
SMILESCCc1cccc(NC(=O)c2cc(Cl)c([C@]3(C)CS(=O)(=O)C4(CC4)C(N)=N3)s2)n1
InChIInChI=1S/C19H21ClN4O3S2/c1-3-11-5-4-6-14(22-11)23-16(25)13-9-12(20)15(28-13)18(2)10-29(26,27)19(7-8-19)17(21)24-18/h4-6,9H,3,7-8,10H2,1-2H3,(H2,21,24)(H,22,23,25)/t18-/m0/s1
InChIKeyQSAWERYBYXJFPA-SFHVURJKSA-N
XLogP3.14
TPSA114.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[(6S)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(6S)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide?
The IUPAC name of 5-[(6S)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide (CID 89419877) is 5-[(6S)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-[(6S)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide?
The canonical SMILES for 5-[(6S)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-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(CC4)C(N)=N3)s2)n1.
What is the InChIKey of 5-[(6S)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide?
The InChIKey is QSAWERYBYXJFPA-SFHVURJKSA-N. The full InChI is InChI=1S/C19H21ClN4O3S2/c1-3-11-5-4-6-14(22-11)23-16(25)13-9-12(20)15(28-13)18(2)10-29(26,27)19(7-8-19)17(21)24-18/h4-6,9H,3,7-8,10H2,1-2H3,(H2,21,24)(H,22,23,25)/t18-/m0/s1.
What are the key properties of 5-[(6S)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide?
5-[(6S)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide has a molecular weight of 452.99 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6S)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide is sourced from PubChem (CID 89419877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).