5-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile

C19H19ClN4O3S2 — CID 71532227

IUPAC5-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile
SMILESC[C@@]1(c2sc(-c3cncc(C#N)c3)cc2Cl)CS(=O)(=O)C2(CCOCC2)C(N)=N1
InChIInChI=1S/C19H19ClN4O3S2/c1-18(11-29(25,26)19(17(22)24-18)2-4-27-5-3-19)16-14(20)7-15(28-16)13-6-12(8-21)9-23-10-13/h6-7,9-10H,2-5,11H2,1H3,(H2,22,24)/t18-/m0/s1
InChIKeyBKRFCIMYFIGWPL-SFHVURJKSA-N
MW450.97 g/mol
LogP2.89
Rot. Bonds2

About 5-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile

5-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile (PubChem CID 71532227) has the molecular formula C19H19ClN4O3S2 and a molecular weight of 450.97 g/mol. Its IUPAC name is 5-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile
PubChem CID71532227
Molecular FormulaC19H19ClN4O3S2
Molecular Weight450.97 g/mol
Exact Mass450.06
IUPAC Name5-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile
SMILESC[C@@]1(c2sc(-c3cncc(C#N)c3)cc2Cl)CS(=O)(=O)C2(CCOCC2)C(N)=N1
InChIInChI=1S/C19H19ClN4O3S2/c1-18(11-29(25,26)19(17(22)24-18)2-4-27-5-3-19)16-14(20)7-15(28-16)13-6-12(8-21)9-23-10-13/h6-7,9-10H,2-5,11H2,1H3,(H2,22,24)/t18-/m0/s1
InChIKeyBKRFCIMYFIGWPL-SFHVURJKSA-N
XLogP2.89
TPSA118.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile (CID 71532227) is 5-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile is C[C@@]1(c2sc(-c3cncc(C#N)c3)cc2Cl)CS(=O)(=O)C2(CCOCC2)C(N)=N1.
What is the InChIKey of 5-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile?
The InChIKey is BKRFCIMYFIGWPL-SFHVURJKSA-N. The full InChI is InChI=1S/C19H19ClN4O3S2/c1-18(11-29(25,26)19(17(22)24-18)2-4-27-5-3-19)16-14(20)7-15(28-16)13-6-12(8-21)9-23-10-13/h6-7,9-10H,2-5,11H2,1H3,(H2,22,24)/t18-/m0/s1.
What are the key properties of 5-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile?
5-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile has a molecular weight of 450.97 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 71532227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).