8-[3-chloro-5-(5-ethyl-3-pyridinyl)thiophen-2-yl]-6-oxo-2-oxa-6λ4-thia-9-azaspiro[4.5]dec-9-en-10-amine

C18H20ClN3O2S2 — CID 130283666

IUPAC8-[3-chloro-5-(5-ethyl-3-pyridinyl)thiophen-2-yl]-6-oxo-2-oxa-6λ4-thia-9-azaspiro[4.5]dec-9-en-10-amine
SMILESCCc1cncc(-c2cc(Cl)c(C3CS(=O)C4(CCOC4)C(N)=N3)s2)c1
InChIInChI=1S/C18H20ClN3O2S2/c1-2-11-5-12(8-21-7-11)15-6-13(19)16(25-15)14-9-26(23)18(17(20)22-14)3-4-24-10-18/h5-8,14H,2-4,9-10H2,1H3,(H2,20,22)
InChIKeyQKVWRYCUXPLANT-UHFFFAOYSA-N
MW409.96 g/mol
LogP3.35
Rot. Bonds3

About 8-[3-chloro-5-(5-ethyl-3-pyridinyl)thiophen-2-yl]-6-oxo-2-oxa-6λ4-thia-9-azaspiro[4.5]dec-9-en-10-amine

8-[3-chloro-5-(5-ethyl-3-pyridinyl)thiophen-2-yl]-6-oxo-2-oxa-6λ4-thia-9-azaspiro[4.5]dec-9-en-10-amine (PubChem CID 130283666) has the molecular formula C18H20ClN3O2S2 and a molecular weight of 409.96 g/mol. Its IUPAC name is 8-[3-chloro-5-(5-ethyl-3-pyridinyl)thiophen-2-yl]-6-oxo-2-oxa-6λ4-thia-9-azaspiro[4.5]dec-9-en-10-amine.

Molecular Properties

Compound Name8-[3-chloro-5-(5-ethyl-3-pyridinyl)thiophen-2-yl]-6-oxo-2-oxa-6λ4-thia-9-azaspiro[4.5]dec-9-en-10-amine
PubChem CID130283666
Molecular FormulaC18H20ClN3O2S2
Molecular Weight409.96 g/mol
Exact Mass409.07
IUPAC Name8-[3-chloro-5-(5-ethyl-3-pyridinyl)thiophen-2-yl]-6-oxo-2-oxa-6λ4-thia-9-azaspiro[4.5]dec-9-en-10-amine
SMILESCCc1cncc(-c2cc(Cl)c(C3CS(=O)C4(CCOC4)C(N)=N3)s2)c1
InChIInChI=1S/C18H20ClN3O2S2/c1-2-11-5-12(8-21-7-11)15-6-13(19)16(25-15)14-9-26(23)18(17(20)22-14)3-4-24-10-18/h5-8,14H,2-4,9-10H2,1H3,(H2,20,22)
InChIKeyQKVWRYCUXPLANT-UHFFFAOYSA-N
XLogP3.35
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.96
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[3-chloro-5-(5-ethyl-3-pyridinyl)thiophen-2-yl]-6-oxo-2-oxa-6λ4-thia-9-azaspiro[4.5]dec-9-en-10-amine?
The IUPAC name of 8-[3-chloro-5-(5-ethyl-3-pyridinyl)thiophen-2-yl]-6-oxo-2-oxa-6λ4-thia-9-azaspiro[4.5]dec-9-en-10-amine (CID 130283666) is 8-[3-chloro-5-(5-ethyl-3-pyridinyl)thiophen-2-yl]-6-oxo-2-oxa-6λ4-thia-9-azaspiro[4.5]dec-9-en-10-amine.
What is the SMILES notation for 8-[3-chloro-5-(5-ethyl-3-pyridinyl)thiophen-2-yl]-6-oxo-2-oxa-6λ4-thia-9-azaspiro[4.5]dec-9-en-10-amine?
The canonical SMILES for 8-[3-chloro-5-(5-ethyl-3-pyridinyl)thiophen-2-yl]-6-oxo-2-oxa-6λ4-thia-9-azaspiro[4.5]dec-9-en-10-amine is CCc1cncc(-c2cc(Cl)c(C3CS(=O)C4(CCOC4)C(N)=N3)s2)c1.
What is the InChIKey of 8-[3-chloro-5-(5-ethyl-3-pyridinyl)thiophen-2-yl]-6-oxo-2-oxa-6λ4-thia-9-azaspiro[4.5]dec-9-en-10-amine?
The InChIKey is QKVWRYCUXPLANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2S2/c1-2-11-5-12(8-21-7-11)15-6-13(19)16(25-15)14-9-26(23)18(17(20)22-14)3-4-24-10-18/h5-8,14H,2-4,9-10H2,1H3,(H2,20,22).
What are the key properties of 8-[3-chloro-5-(5-ethyl-3-pyridinyl)thiophen-2-yl]-6-oxo-2-oxa-6λ4-thia-9-azaspiro[4.5]dec-9-en-10-amine?
8-[3-chloro-5-(5-ethyl-3-pyridinyl)thiophen-2-yl]-6-oxo-2-oxa-6λ4-thia-9-azaspiro[4.5]dec-9-en-10-amine has a molecular weight of 409.96 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-chloro-5-(5-ethyl-3-pyridinyl)thiophen-2-yl]-6-oxo-2-oxa-6λ4-thia-9-azaspiro[4.5]dec-9-en-10-amine is sourced from PubChem (CID 130283666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).