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

C19H22ClN3O3S2 — CID 89419912

IUPAC(5S,8S)-8-[3-chloro-5-(5-ethyl-3-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
SMILESCCc1cncc(-c2cc(Cl)c([C@]3(C)CS(=O)(=O)[C@@]4(CCOC4)C(N)=N3)s2)c1
InChIInChI=1S/C19H22ClN3O3S2/c1-3-12-6-13(9-22-8-12)15-7-14(20)16(27-15)18(2)11-28(24,25)19(17(21)23-18)4-5-26-10-19/h6-9H,3-5,10-11H2,1-2H3,(H2,21,23)/t18-,19+/m0/s1
InChIKeyDWVJHGJXHWWCTD-RBUKOAKNSA-N
MW439.99 g/mol
LogP3.19
Rot. Bonds3

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

(5S,8S)-8-[3-chloro-5-(5-ethyl-3-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine (PubChem CID 89419912) has the molecular formula C19H22ClN3O3S2 and a molecular weight of 439.99 g/mol. Its IUPAC name is (5S,8S)-8-[3-chloro-5-(5-ethyl-3-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(5S,8S)-8-[3-chloro-5-(5-ethyl-3-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
PubChem CID89419912
Molecular FormulaC19H22ClN3O3S2
Molecular Weight439.99 g/mol
Exact Mass439.08
IUPAC Name(5S,8S)-8-[3-chloro-5-(5-ethyl-3-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
SMILESCCc1cncc(-c2cc(Cl)c([C@]3(C)CS(=O)(=O)[C@@]4(CCOC4)C(N)=N3)s2)c1
InChIInChI=1S/C19H22ClN3O3S2/c1-3-12-6-13(9-22-8-12)15-7-14(20)16(27-15)18(2)11-28(24,25)19(17(21)23-18)4-5-26-10-19/h6-9H,3-5,10-11H2,1-2H3,(H2,21,23)/t18-,19+/m0/s1
InChIKeyDWVJHGJXHWWCTD-RBUKOAKNSA-N
XLogP3.19
TPSA94.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.99
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5S,8S)-8-[3-chloro-5-(5-ethyl-3-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 (5S,8S)-8-[3-chloro-5-(5-ethyl-3-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 (5S,8S)-8-[3-chloro-5-(5-ethyl-3-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine (CID 89419912) is (5S,8S)-8-[3-chloro-5-(5-ethyl-3-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 (5S,8S)-8-[3-chloro-5-(5-ethyl-3-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 (5S,8S)-8-[3-chloro-5-(5-ethyl-3-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine is CCc1cncc(-c2cc(Cl)c([C@]3(C)CS(=O)(=O)[C@@]4(CCOC4)C(N)=N3)s2)c1.
What is the InChIKey of (5S,8S)-8-[3-chloro-5-(5-ethyl-3-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 DWVJHGJXHWWCTD-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H22ClN3O3S2/c1-3-12-6-13(9-22-8-12)15-7-14(20)16(27-15)18(2)11-28(24,25)19(17(21)23-18)4-5-26-10-19/h6-9H,3-5,10-11H2,1-2H3,(H2,21,23)/t18-,19+/m0/s1.
What are the key properties of (5S,8S)-8-[3-chloro-5-(5-ethyl-3-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine?
(5S,8S)-8-[3-chloro-5-(5-ethyl-3-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 439.99 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S)-8-[3-chloro-5-(5-ethyl-3-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 89419912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).