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

C17H19ClN4O3S2 — CID 71532284

IUPAC(3S)-3-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine
SMILESC[C@@]1(c2sc(-c3cncnc3)cc2Cl)CS(=O)(=O)C2(CCOCC2)C(N)=N1
InChIInChI=1S/C17H19ClN4O3S2/c1-16(14-12(18)6-13(26-14)11-7-20-10-21-8-11)9-27(23,24)17(15(19)22-16)2-4-25-5-3-17/h6-8,10H,2-5,9H2,1H3,(H2,19,22)/t16-/m0/s1
InChIKeyBQJHRSMLPJPSJI-INIZCTEOSA-N
MW426.95 g/mol
LogP2.41
Rot. Bonds2

About (3S)-3-(3-chloro-5-pyrimidin-5-ylthiophen-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-pyrimidin-5-ylthiophen-2-yl)-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine (PubChem CID 71532284) has the molecular formula C17H19ClN4O3S2 and a molecular weight of 426.95 g/mol. Its IUPAC name is (3S)-3-(3-chloro-5-pyrimidin-5-ylthiophen-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-pyrimidin-5-ylthiophen-2-yl)-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine
PubChem CID71532284
Molecular FormulaC17H19ClN4O3S2
Molecular Weight426.95 g/mol
Exact Mass426.06
IUPAC Name(3S)-3-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine
SMILESC[C@@]1(c2sc(-c3cncnc3)cc2Cl)CS(=O)(=O)C2(CCOCC2)C(N)=N1
InChIInChI=1S/C17H19ClN4O3S2/c1-16(14-12(18)6-13(26-14)11-7-20-10-21-8-11)9-27(23,24)17(15(19)22-16)2-4-25-5-3-17/h6-8,10H,2-5,9H2,1H3,(H2,19,22)/t16-/m0/s1
InChIKeyBQJHRSMLPJPSJI-INIZCTEOSA-N
XLogP2.41
TPSA107.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-3-(3-chloro-5-pyrimidin-5-ylthiophen-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-pyrimidin-5-ylthiophen-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-pyrimidin-5-ylthiophen-2-yl)-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine (CID 71532284) is (3S)-3-(3-chloro-5-pyrimidin-5-ylthiophen-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-pyrimidin-5-ylthiophen-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-pyrimidin-5-ylthiophen-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(-c3cncnc3)cc2Cl)CS(=O)(=O)C2(CCOCC2)C(N)=N1.
What is the InChIKey of (3S)-3-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine?
The InChIKey is BQJHRSMLPJPSJI-INIZCTEOSA-N. The full InChI is InChI=1S/C17H19ClN4O3S2/c1-16(14-12(18)6-13(26-14)11-7-20-10-21-8-11)9-27(23,24)17(15(19)22-16)2-4-25-5-3-17/h6-8,10H,2-5,9H2,1H3,(H2,19,22)/t16-/m0/s1.
What are the key properties of (3S)-3-(3-chloro-5-pyrimidin-5-ylthiophen-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-pyrimidin-5-ylthiophen-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 426.95 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-chloro-5-pyrimidin-5-ylthiophen-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 71532284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).