(5R,8S)-8-[3-chloro-5-(2-phenyl-4-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine

C23H22ClN3O3S2 — CID 89419924

IUPAC(5R,8S)-8-[3-chloro-5-(2-phenyl-4-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
SMILESC[C@@]1(c2sc(-c3ccnc(-c4ccccc4)c3)cc2Cl)CS(=O)(=O)[C@]2(CCOC2)C(N)=N1
InChIInChI=1S/C23H22ClN3O3S2/c1-22(14-32(28,29)23(21(25)27-22)8-10-30-13-23)20-17(24)12-19(31-20)16-7-9-26-18(11-16)15-5-3-2-4-6-15/h2-7,9,11-12H,8,10,13-14H2,1H3,(H2,25,27)/t22-,23-/m0/s1
InChIKeyKBPPPKWKTMOHMZ-GOTSBHOMSA-N
MW488.03 g/mol
LogP4.29
Rot. Bonds3

About (5R,8S)-8-[3-chloro-5-(2-phenyl-4-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine

(5R,8S)-8-[3-chloro-5-(2-phenyl-4-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine (PubChem CID 89419924) has the molecular formula C23H22ClN3O3S2 and a molecular weight of 488.03 g/mol. Its IUPAC name is (5R,8S)-8-[3-chloro-5-(2-phenyl-4-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine.

Molecular Properties

Compound Name(5R,8S)-8-[3-chloro-5-(2-phenyl-4-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
PubChem CID89419924
Molecular FormulaC23H22ClN3O3S2
Molecular Weight488.03 g/mol
Exact Mass487.08
IUPAC Name(5R,8S)-8-[3-chloro-5-(2-phenyl-4-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
SMILESC[C@@]1(c2sc(-c3ccnc(-c4ccccc4)c3)cc2Cl)CS(=O)(=O)[C@]2(CCOC2)C(N)=N1
InChIInChI=1S/C23H22ClN3O3S2/c1-22(14-32(28,29)23(21(25)27-22)8-10-30-13-23)20-17(24)12-19(31-20)16-7-9-26-18(11-16)15-5-3-2-4-6-15/h2-7,9,11-12H,8,10,13-14H2,1H3,(H2,25,27)/t22-,23-/m0/s1
InChIKeyKBPPPKWKTMOHMZ-GOTSBHOMSA-N
XLogP4.29
TPSA94.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.03
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5R,8S)-8-[3-chloro-5-(2-phenyl-4-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine with MolForge

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Launch Full Analysis

Related Compounds

5-[5-[(8S)-10-amino-8-methyl-6,6-dioxo-6lambda6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile
CID 71532170
5-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-9-oxa-1lambda6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile
CID 71532227
5-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-1lambda6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile
CID 89419831
(3S)-3-[3-chloro-5-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1lambda6-thia-4-azaspiro[5.5]undec-4-en-5-amine
CID 89419835
(5S,8S)-8-[3-chloro-5-(2-phenyl-4-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6lambda6-thia-9-azaspiro[4.5]dec-9-en-10-amine
CID 89419887
(5S,8S)-8-[3-chloro-5-(5-morpholin-4-yl-3-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6lambda6-thia-9-azaspiro[4.5]dec-9-en-10-amine
CID 89419890
5-[5-[(5S)-10-amino-8-methyl-6,6-dioxo-2-oxa-6lambda6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile
CID 89419891
(5S,8S)-8-[3-chloro-5-(2-thiophen-3-yl-4-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6lambda6-thia-9-azaspiro[4.5]dec-9-en-10-amine
CID 89419897
(5S,8S)-8-[3-chloro-5-(2-thiophen-2-yl-4-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6lambda6-thia-9-azaspiro[4.5]dec-9-en-10-amine
CID 89419899
(3S)-3-[3-chloro-5-[5-(trifluoromethyl)pyridin-3-yl]thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1lambda6-thia-4-azaspiro[5.5]undec-4-en-5-amine
CID 89419901
5-[5-[(5R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6lambda6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile
CID 89419911
(5S,8S)-8-[3-chloro-5-(5-ethyl-3-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6lambda6-thia-9-azaspiro[4.5]dec-9-en-10-amine
CID 89419912

Frequently Asked Questions

What is the IUPAC name of (5R,8S)-8-[3-chloro-5-(2-phenyl-4-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine?
The IUPAC name of (5R,8S)-8-[3-chloro-5-(2-phenyl-4-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine (CID 89419924) is (5R,8S)-8-[3-chloro-5-(2-phenyl-4-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine.
What is the SMILES notation for (5R,8S)-8-[3-chloro-5-(2-phenyl-4-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine?
The canonical SMILES for (5R,8S)-8-[3-chloro-5-(2-phenyl-4-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine is C[C@@]1(c2sc(-c3ccnc(-c4ccccc4)c3)cc2Cl)CS(=O)(=O)[C@]2(CCOC2)C(N)=N1.
What is the InChIKey of (5R,8S)-8-[3-chloro-5-(2-phenyl-4-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine?
The InChIKey is KBPPPKWKTMOHMZ-GOTSBHOMSA-N. The full InChI is InChI=1S/C23H22ClN3O3S2/c1-22(14-32(28,29)23(21(25)27-22)8-10-30-13-23)20-17(24)12-19(31-20)16-7-9-26-18(11-16)15-5-3-2-4-6-15/h2-7,9,11-12H,8,10,13-14H2,1H3,(H2,25,27)/t22-,23-/m0/s1.
What are the key properties of (5R,8S)-8-[3-chloro-5-(2-phenyl-4-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine?
(5R,8S)-8-[3-chloro-5-(2-phenyl-4-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine has a molecular weight of 488.03 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-8-[3-chloro-5-(2-phenyl-4-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine is sourced from PubChem (CID 89419924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).