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

C21H20ClN3O3S3 — CID 89419917

IUPAC(5R,8S)-8-[3-chloro-5-(2-thiophen-2-yl-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(-c4cccs4)c3)cc2Cl)CS(=O)(=O)[C@]2(CCOC2)C(N)=N1
InChIInChI=1S/C21H20ClN3O3S3/c1-20(12-31(26,27)21(19(23)25-20)5-7-28-11-21)18-14(22)10-17(30-18)13-4-6-24-15(9-13)16-3-2-8-29-16/h2-4,6,8-10H,5,7,11-12H2,1H3,(H2,23,25)/t20-,21-/m0/s1
InChIKeyDVZMBUIUHKIWNE-SFTDATJTSA-N
MW494.06 g/mol
LogP4.35
Rot. Bonds3

About (5R,8S)-8-[3-chloro-5-(2-thiophen-2-yl-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-thiophen-2-yl-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 89419917) has the molecular formula C21H20ClN3O3S3 and a molecular weight of 494.06 g/mol. Its IUPAC name is (5R,8S)-8-[3-chloro-5-(2-thiophen-2-yl-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-thiophen-2-yl-4-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
PubChem CID89419917
Molecular FormulaC21H20ClN3O3S3
Molecular Weight494.06 g/mol
Exact Mass493.04
IUPAC Name(5R,8S)-8-[3-chloro-5-(2-thiophen-2-yl-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(-c4cccs4)c3)cc2Cl)CS(=O)(=O)[C@]2(CCOC2)C(N)=N1
InChIInChI=1S/C21H20ClN3O3S3/c1-20(12-31(26,27)21(19(23)25-20)5-7-28-11-21)18-14(22)10-17(30-18)13-4-6-24-15(9-13)16-3-2-8-29-16/h2-4,6,8-10H,5,7,11-12H2,1H3,(H2,23,25)/t20-,21-/m0/s1
InChIKeyDVZMBUIUHKIWNE-SFTDATJTSA-N
XLogP4.35
TPSA94.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.06
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5R,8S)-8-[3-chloro-5-(2-thiophen-2-yl-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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Frequently Asked Questions

What is the IUPAC name of (5R,8S)-8-[3-chloro-5-(2-thiophen-2-yl-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-thiophen-2-yl-4-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine (CID 89419917) is (5R,8S)-8-[3-chloro-5-(2-thiophen-2-yl-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-thiophen-2-yl-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-thiophen-2-yl-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(-c4cccs4)c3)cc2Cl)CS(=O)(=O)[C@]2(CCOC2)C(N)=N1.
What is the InChIKey of (5R,8S)-8-[3-chloro-5-(2-thiophen-2-yl-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 DVZMBUIUHKIWNE-SFTDATJTSA-N. The full InChI is InChI=1S/C21H20ClN3O3S3/c1-20(12-31(26,27)21(19(23)25-20)5-7-28-11-21)18-14(22)10-17(30-18)13-4-6-24-15(9-13)16-3-2-8-29-16/h2-4,6,8-10H,5,7,11-12H2,1H3,(H2,23,25)/t20-,21-/m0/s1.
What are the key properties of (5R,8S)-8-[3-chloro-5-(2-thiophen-2-yl-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-thiophen-2-yl-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 494.06 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-8-[3-chloro-5-(2-thiophen-2-yl-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 89419917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).