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

C18H21ClN4O2S2 — CID 71532224

IUPAC(3S)-3-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine
SMILESC[C@@]1(c2sc(-c3cncnc3)cc2Cl)CS(=O)(=O)C2(CCCCC2)C(N)=N1
InChIInChI=1S/C18H21ClN4O2S2/c1-17(15-13(19)7-14(26-15)12-8-21-11-22-9-12)10-27(24,25)18(16(20)23-17)5-3-2-4-6-18/h7-9,11H,2-6,10H2,1H3,(H2,20,23)/t17-/m0/s1
InChIKeyOWTRPCMYHPCVPV-KRWDZBQOSA-N
MW424.98 g/mol
LogP3.56
Rot. Bonds2

About (3S)-3-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-3-methyl-1,1-dioxo-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-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine (PubChem CID 71532224) has the molecular formula C18H21ClN4O2S2 and a molecular weight of 424.98 g/mol. Its IUPAC name is (3S)-3-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-3-methyl-1,1-dioxo-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-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine
PubChem CID71532224
Molecular FormulaC18H21ClN4O2S2
Molecular Weight424.98 g/mol
Exact Mass424.08
IUPAC Name(3S)-3-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine
SMILESC[C@@]1(c2sc(-c3cncnc3)cc2Cl)CS(=O)(=O)C2(CCCCC2)C(N)=N1
InChIInChI=1S/C18H21ClN4O2S2/c1-17(15-13(19)7-14(26-15)12-8-21-11-22-9-12)10-27(24,25)18(16(20)23-17)5-3-2-4-6-18/h7-9,11H,2-6,10H2,1H3,(H2,20,23)/t17-/m0/s1
InChIKeyOWTRPCMYHPCVPV-KRWDZBQOSA-N
XLogP3.56
TPSA98.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.98
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-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-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine (CID 71532224) is (3S)-3-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-3-methyl-1,1-dioxo-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-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-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine is C[C@@]1(c2sc(-c3cncnc3)cc2Cl)CS(=O)(=O)C2(CCCCC2)C(N)=N1.
What is the InChIKey of (3S)-3-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine?
The InChIKey is OWTRPCMYHPCVPV-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21ClN4O2S2/c1-17(15-13(19)7-14(26-15)12-8-21-11-22-9-12)10-27(24,25)18(16(20)23-17)5-3-2-4-6-18/h7-9,11H,2-6,10H2,1H3,(H2,20,23)/t17-/m0/s1.
What are the key properties of (3S)-3-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-3-methyl-1,1-dioxo-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-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine has a molecular weight of 424.98 g/mol, XLogP of 3.56, 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-pyrimidin-5-ylthiophen-2-yl)-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine is sourced from PubChem (CID 71532224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).