(7S)-7-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine

C16H17ClN4O2S2 — CID 71532288

IUPAC(7S)-7-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
SMILESC[C@@]1(c2sc(-c3cncnc3)cc2Cl)CS(=O)(=O)C2(CCC2)C(N)=N1
InChIInChI=1S/C16H17ClN4O2S2/c1-15(8-25(22,23)16(3-2-4-16)14(18)21-15)13-11(17)5-12(24-13)10-6-19-9-20-7-10/h5-7,9H,2-4,8H2,1H3,(H2,18,21)/t15-/m0/s1
InChIKeyZYXFMVGPCONVBU-HNNXBMFYSA-N
MW396.93 g/mol
LogP2.78
Rot. Bonds2

About (7S)-7-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine

(7S)-7-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine (PubChem CID 71532288) has the molecular formula C16H17ClN4O2S2 and a molecular weight of 396.93 g/mol. Its IUPAC name is (7S)-7-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine.

Molecular Properties

Compound Name(7S)-7-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
PubChem CID71532288
Molecular FormulaC16H17ClN4O2S2
Molecular Weight396.93 g/mol
Exact Mass396.05
IUPAC Name(7S)-7-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
SMILESC[C@@]1(c2sc(-c3cncnc3)cc2Cl)CS(=O)(=O)C2(CCC2)C(N)=N1
InChIInChI=1S/C16H17ClN4O2S2/c1-15(8-25(22,23)16(3-2-4-16)14(18)21-15)13-11(17)5-12(24-13)10-6-19-9-20-7-10/h5-7,9H,2-4,8H2,1H3,(H2,18,21)/t15-/m0/s1
InChIKeyZYXFMVGPCONVBU-HNNXBMFYSA-N
XLogP2.78
TPSA98.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.93
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7S)-7-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine?
The IUPAC name of (7S)-7-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine (CID 71532288) is (7S)-7-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine.
What is the SMILES notation for (7S)-7-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine?
The canonical SMILES for (7S)-7-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine is C[C@@]1(c2sc(-c3cncnc3)cc2Cl)CS(=O)(=O)C2(CCC2)C(N)=N1.
What is the InChIKey of (7S)-7-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine?
The InChIKey is ZYXFMVGPCONVBU-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H17ClN4O2S2/c1-15(8-25(22,23)16(3-2-4-16)14(18)21-15)13-11(17)5-12(24-13)10-6-19-9-20-7-10/h5-7,9H,2-4,8H2,1H3,(H2,18,21)/t15-/m0/s1.
What are the key properties of (7S)-7-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine?
(7S)-7-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine has a molecular weight of 396.93 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine is sourced from PubChem (CID 71532288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).