5-[5-[(5S)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile

C18H17ClN4O3S2 — CID 89419891

IUPAC5-[5-[(5S)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile
SMILESCC1(c2sc(-c3cncc(C#N)c3)cc2Cl)CS(=O)(=O)[C@@]2(CCOC2)C(N)=N1
InChIInChI=1S/C18H17ClN4O3S2/c1-17(10-28(24,25)18(16(21)23-17)2-3-26-9-18)15-13(19)5-14(27-15)12-4-11(6-20)7-22-8-12/h4-5,7-8H,2-3,9-10H2,1H3,(H2,21,23)/t17?,18-/m1/s1
InChIKeyAGTITCAYQXIUEM-QRWMCTBCSA-N
MW436.95 g/mol
LogP2.50
Rot. Bonds2

About 5-[5-[(5S)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile

5-[5-[(5S)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile (PubChem CID 89419891) has the molecular formula C18H17ClN4O3S2 and a molecular weight of 436.95 g/mol. Its IUPAC name is 5-[5-[(5S)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[5-[(5S)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile
PubChem CID89419891
Molecular FormulaC18H17ClN4O3S2
Molecular Weight436.95 g/mol
Exact Mass436.04
IUPAC Name5-[5-[(5S)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile
SMILESCC1(c2sc(-c3cncc(C#N)c3)cc2Cl)CS(=O)(=O)[C@@]2(CCOC2)C(N)=N1
InChIInChI=1S/C18H17ClN4O3S2/c1-17(10-28(24,25)18(16(21)23-17)2-3-26-9-18)15-13(19)5-14(27-15)12-4-11(6-20)7-22-8-12/h4-5,7-8H,2-3,9-10H2,1H3,(H2,21,23)/t17?,18-/m1/s1
InChIKeyAGTITCAYQXIUEM-QRWMCTBCSA-N
XLogP2.50
TPSA118.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.95
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[5-[(5S)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(5S)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[5-[(5S)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile (CID 89419891) is 5-[5-[(5S)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[5-[(5S)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[5-[(5S)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile is CC1(c2sc(-c3cncc(C#N)c3)cc2Cl)CS(=O)(=O)[C@@]2(CCOC2)C(N)=N1.
What is the InChIKey of 5-[5-[(5S)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile?
The InChIKey is AGTITCAYQXIUEM-QRWMCTBCSA-N. The full InChI is InChI=1S/C18H17ClN4O3S2/c1-17(10-28(24,25)18(16(21)23-17)2-3-26-9-18)15-13(19)5-14(27-15)12-4-11(6-20)7-22-8-12/h4-5,7-8H,2-3,9-10H2,1H3,(H2,21,23)/t17?,18-/m1/s1.
What are the key properties of 5-[5-[(5S)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile?
5-[5-[(5S)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile has a molecular weight of 436.95 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(5S)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 89419891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).