(8S)-8-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine

C21H21ClN4O3S2 — CID 71532222

IUPAC(8S)-8-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
SMILESC[C@@]1(c2sc(-c3cccc(-c4nnco4)c3)cc2Cl)CS(=O)(=O)C2(CCCC2)C(N)=N1
InChIInChI=1S/C21H21ClN4O3S2/c1-20(11-31(27,28)21(19(23)25-20)7-2-3-8-21)17-15(22)10-16(30-17)13-5-4-6-14(9-13)18-26-24-12-29-18/h4-6,9-10,12H,2-3,7-8,11H2,1H3,(H2,23,25)/t20-/m0/s1
InChIKeyOCFBINATZALSHA-FQEVSTJZSA-N
MW477.01 g/mol
LogP4.43
Rot. Bonds3

About (8S)-8-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine

(8S)-8-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine (PubChem CID 71532222) has the molecular formula C21H21ClN4O3S2 and a molecular weight of 477.01 g/mol. Its IUPAC name is (8S)-8-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-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-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
PubChem CID71532222
Molecular FormulaC21H21ClN4O3S2
Molecular Weight477.01 g/mol
Exact Mass476.07
IUPAC Name(8S)-8-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
SMILESC[C@@]1(c2sc(-c3cccc(-c4nnco4)c3)cc2Cl)CS(=O)(=O)C2(CCCC2)C(N)=N1
InChIInChI=1S/C21H21ClN4O3S2/c1-20(11-31(27,28)21(19(23)25-20)7-2-3-8-21)17-15(22)10-16(30-17)13-5-4-6-14(9-13)18-26-24-12-29-18/h4-6,9-10,12H,2-3,7-8,11H2,1H3,(H2,23,25)/t20-/m0/s1
InChIKeyOCFBINATZALSHA-FQEVSTJZSA-N
XLogP4.43
TPSA111.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-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-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine (CID 71532222) is (8S)-8-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-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-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-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-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine is C[C@@]1(c2sc(-c3cccc(-c4nnco4)c3)cc2Cl)CS(=O)(=O)C2(CCCC2)C(N)=N1.
What is the InChIKey of (8S)-8-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine?
The InChIKey is OCFBINATZALSHA-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H21ClN4O3S2/c1-20(11-31(27,28)21(19(23)25-20)7-2-3-8-21)17-15(22)10-16(30-17)13-5-4-6-14(9-13)18-26-24-12-29-18/h4-6,9-10,12H,2-3,7-8,11H2,1H3,(H2,23,25)/t20-/m0/s1.
What are the key properties of (8S)-8-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine?
(8S)-8-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine has a molecular weight of 477.01 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine is sourced from PubChem (CID 71532222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).