(5R,8S)-8-[3-chloro-5-[2-(furan-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

C21H20ClN3O4S2 — CID 89419922

IUPAC(5R,8S)-8-[3-chloro-5-[2-(furan-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(-c4ccco4)c3)cc2Cl)CS(=O)(=O)[C@]2(CCOC2)C(N)=N1
InChIInChI=1S/C21H20ClN3O4S2/c1-20(12-31(26,27)21(19(23)25-20)5-8-28-11-21)18-14(22)10-17(30-18)13-4-6-24-15(9-13)16-3-2-7-29-16/h2-4,6-7,9-10H,5,8,11-12H2,1H3,(H2,23,25)/t20-,21-/m0/s1
InChIKeyXMAJTXQDFFTSRK-SFTDATJTSA-N
MW478.00 g/mol
LogP3.88
Rot. Bonds3

About (5R,8S)-8-[3-chloro-5-[2-(furan-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-(furan-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 89419922) has the molecular formula C21H20ClN3O4S2 and a molecular weight of 478.00 g/mol. Its IUPAC name is (5R,8S)-8-[3-chloro-5-[2-(furan-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-(furan-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 CID89419922
Molecular FormulaC21H20ClN3O4S2
Molecular Weight478.00 g/mol
Exact Mass477.06
IUPAC Name(5R,8S)-8-[3-chloro-5-[2-(furan-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(-c4ccco4)c3)cc2Cl)CS(=O)(=O)[C@]2(CCOC2)C(N)=N1
InChIInChI=1S/C21H20ClN3O4S2/c1-20(12-31(26,27)21(19(23)25-20)5-8-28-11-21)18-14(22)10-17(30-18)13-4-6-24-15(9-13)16-3-2-7-29-16/h2-4,6-7,9-10H,5,8,11-12H2,1H3,(H2,23,25)/t20-,21-/m0/s1
InChIKeyXMAJTXQDFFTSRK-SFTDATJTSA-N
XLogP3.88
TPSA107.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.00
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5R,8S)-8-[3-chloro-5-[2-(furan-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R,8S)-8-[3-chloro-5-[2-(furan-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-(furan-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 89419922) is (5R,8S)-8-[3-chloro-5-[2-(furan-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-(furan-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-(furan-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(-c4ccco4)c3)cc2Cl)CS(=O)(=O)[C@]2(CCOC2)C(N)=N1.
What is the InChIKey of (5R,8S)-8-[3-chloro-5-[2-(furan-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 XMAJTXQDFFTSRK-SFTDATJTSA-N. The full InChI is InChI=1S/C21H20ClN3O4S2/c1-20(12-31(26,27)21(19(23)25-20)5-8-28-11-21)18-14(22)10-17(30-18)13-4-6-24-15(9-13)16-3-2-7-29-16/h2-4,6-7,9-10H,5,8,11-12H2,1H3,(H2,23,25)/t20-,21-/m0/s1.
What are the key properties of (5R,8S)-8-[3-chloro-5-[2-(furan-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-(furan-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 478.00 g/mol, XLogP of 3.88, 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-(furan-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 89419922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).