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

C17H19ClN4O2S2 — CID 71532171

IUPAC(8S)-8-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
SMILESC[C@@]1(c2sc(-c3cncnc3)cc2Cl)CS(=O)(=O)C2(CCCC2)C(N)=N1
InChIInChI=1S/C17H19ClN4O2S2/c1-16(9-26(23,24)17(15(19)22-16)4-2-3-5-17)14-12(18)6-13(25-14)11-7-20-10-21-8-11/h6-8,10H,2-5,9H2,1H3,(H2,19,22)/t16-/m0/s1
InChIKeyOKGIIMYABZFCGE-INIZCTEOSA-N
MW410.95 g/mol
LogP3.17
Rot. Bonds2

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

(8S)-8-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine (PubChem CID 71532171) has the molecular formula C17H19ClN4O2S2 and a molecular weight of 410.95 g/mol. Its IUPAC name is (8S)-8-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine.

Molecular Properties

Compound Name(8S)-8-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
PubChem CID71532171
Molecular FormulaC17H19ClN4O2S2
Molecular Weight410.95 g/mol
Exact Mass410.06
IUPAC Name(8S)-8-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
SMILESC[C@@]1(c2sc(-c3cncnc3)cc2Cl)CS(=O)(=O)C2(CCCC2)C(N)=N1
InChIInChI=1S/C17H19ClN4O2S2/c1-16(9-26(23,24)17(15(19)22-16)4-2-3-5-17)14-12(18)6-13(25-14)11-7-20-10-21-8-11/h6-8,10H,2-5,9H2,1H3,(H2,19,22)/t16-/m0/s1
InChIKeyOKGIIMYABZFCGE-INIZCTEOSA-N
XLogP3.17
TPSA98.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (8S)-8-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-8-methyl-6,6-dioxo-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 (8S)-8-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine?
The IUPAC name of (8S)-8-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine (CID 71532171) is (8S)-8-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine.
What is the SMILES notation for (8S)-8-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine?
The canonical SMILES for (8S)-8-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine is C[C@@]1(c2sc(-c3cncnc3)cc2Cl)CS(=O)(=O)C2(CCCC2)C(N)=N1.
What is the InChIKey of (8S)-8-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine?
The InChIKey is OKGIIMYABZFCGE-INIZCTEOSA-N. The full InChI is InChI=1S/C17H19ClN4O2S2/c1-16(9-26(23,24)17(15(19)22-16)4-2-3-5-17)14-12(18)6-13(25-14)11-7-20-10-21-8-11/h6-8,10H,2-5,9H2,1H3,(H2,19,22)/t16-/m0/s1.
What are the key properties of (8S)-8-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine?
(8S)-8-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine has a molecular weight of 410.95 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine is sourced from PubChem (CID 71532171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).