(3S)-3-[3-chloro-5-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine

C18H19ClFN3O3S2 — CID 89419835

IUPAC(3S)-3-[3-chloro-5-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine
SMILESC[C@@]1(c2sc(-c3cncc(F)c3)cc2Cl)CS(=O)(=O)C2(CCOCC2)C(N)=N1
InChIInChI=1S/C18H19ClFN3O3S2/c1-17(10-28(24,25)18(16(21)23-17)2-4-26-5-3-18)15-13(19)7-14(27-15)11-6-12(20)9-22-8-11/h6-9H,2-5,10H2,1H3,(H2,21,23)/t17-/m0/s1
InChIKeyPZNDEHXLCVNECR-KRWDZBQOSA-N
MW443.95 g/mol
LogP3.15
Rot. Bonds2

About (3S)-3-[3-chloro-5-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine

(3S)-3-[3-chloro-5-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine (PubChem CID 89419835) has the molecular formula C18H19ClFN3O3S2 and a molecular weight of 443.95 g/mol. Its IUPAC name is (3S)-3-[3-chloro-5-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine.

Molecular Properties

Compound Name(3S)-3-[3-chloro-5-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine
PubChem CID89419835
Molecular FormulaC18H19ClFN3O3S2
Molecular Weight443.95 g/mol
Exact Mass443.05
IUPAC Name(3S)-3-[3-chloro-5-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine
SMILESC[C@@]1(c2sc(-c3cncc(F)c3)cc2Cl)CS(=O)(=O)C2(CCOCC2)C(N)=N1
InChIInChI=1S/C18H19ClFN3O3S2/c1-17(10-28(24,25)18(16(21)23-17)2-4-26-5-3-18)15-13(19)7-14(27-15)11-6-12(20)9-22-8-11/h6-9H,2-5,10H2,1H3,(H2,21,23)/t17-/m0/s1
InChIKeyPZNDEHXLCVNECR-KRWDZBQOSA-N
XLogP3.15
TPSA94.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.95
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[3-chloro-5-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-chloro-5-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine?
The IUPAC name of (3S)-3-[3-chloro-5-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine (CID 89419835) is (3S)-3-[3-chloro-5-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine.
What is the SMILES notation for (3S)-3-[3-chloro-5-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine?
The canonical SMILES for (3S)-3-[3-chloro-5-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine is C[C@@]1(c2sc(-c3cncc(F)c3)cc2Cl)CS(=O)(=O)C2(CCOCC2)C(N)=N1.
What is the InChIKey of (3S)-3-[3-chloro-5-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine?
The InChIKey is PZNDEHXLCVNECR-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19ClFN3O3S2/c1-17(10-28(24,25)18(16(21)23-17)2-4-26-5-3-18)15-13(19)7-14(27-15)11-6-12(20)9-22-8-11/h6-9H,2-5,10H2,1H3,(H2,21,23)/t17-/m0/s1.
What are the key properties of (3S)-3-[3-chloro-5-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine?
(3S)-3-[3-chloro-5-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine has a molecular weight of 443.95 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-chloro-5-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine is sourced from PubChem (CID 89419835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).