(5R,8S)-8-[3-chloro-5-(5-morpholin-4-yl-3-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine

C21H25ClN4O4S2 — CID 89419920

IUPAC(5R,8S)-8-[3-chloro-5-(5-morpholin-4-yl-3-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
SMILESC[C@@]1(c2sc(-c3cncc(N4CCOCC4)c3)cc2Cl)CS(=O)(=O)[C@]2(CCOC2)C(N)=N1
InChIInChI=1S/C21H25ClN4O4S2/c1-20(13-32(27,28)21(19(23)25-20)2-5-30-12-21)18-16(22)9-17(31-18)14-8-15(11-24-10-14)26-3-6-29-7-4-26/h8-11H,2-7,12-13H2,1H3,(H2,23,25)/t20-,21-/m0/s1
InChIKeyIDJVIBIBYDMHQK-SFTDATJTSA-N
MW497.04 g/mol
LogP2.46
Rot. Bonds3

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

(5R,8S)-8-[3-chloro-5-(5-morpholin-4-yl-3-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine (PubChem CID 89419920) has the molecular formula C21H25ClN4O4S2 and a molecular weight of 497.04 g/mol. Its IUPAC name is (5R,8S)-8-[3-chloro-5-(5-morpholin-4-yl-3-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine.

Molecular Properties

Compound Name(5R,8S)-8-[3-chloro-5-(5-morpholin-4-yl-3-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
PubChem CID89419920
Molecular FormulaC21H25ClN4O4S2
Molecular Weight497.04 g/mol
Exact Mass496.10
IUPAC Name(5R,8S)-8-[3-chloro-5-(5-morpholin-4-yl-3-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
SMILESC[C@@]1(c2sc(-c3cncc(N4CCOCC4)c3)cc2Cl)CS(=O)(=O)[C@]2(CCOC2)C(N)=N1
InChIInChI=1S/C21H25ClN4O4S2/c1-20(13-32(27,28)21(19(23)25-20)2-5-30-12-21)18-16(22)9-17(31-18)14-8-15(11-24-10-14)26-3-6-29-7-4-26/h8-11H,2-7,12-13H2,1H3,(H2,23,25)/t20-,21-/m0/s1
InChIKeyIDJVIBIBYDMHQK-SFTDATJTSA-N
XLogP2.46
TPSA107.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.04
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (5R,8S)-8-[3-chloro-5-(5-morpholin-4-yl-3-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-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 (5R,8S)-8-[3-chloro-5-(5-morpholin-4-yl-3-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine?
The IUPAC name of (5R,8S)-8-[3-chloro-5-(5-morpholin-4-yl-3-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine (CID 89419920) is (5R,8S)-8-[3-chloro-5-(5-morpholin-4-yl-3-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine.
What is the SMILES notation for (5R,8S)-8-[3-chloro-5-(5-morpholin-4-yl-3-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine?
The canonical SMILES for (5R,8S)-8-[3-chloro-5-(5-morpholin-4-yl-3-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine is C[C@@]1(c2sc(-c3cncc(N4CCOCC4)c3)cc2Cl)CS(=O)(=O)[C@]2(CCOC2)C(N)=N1.
What is the InChIKey of (5R,8S)-8-[3-chloro-5-(5-morpholin-4-yl-3-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine?
The InChIKey is IDJVIBIBYDMHQK-SFTDATJTSA-N. The full InChI is InChI=1S/C21H25ClN4O4S2/c1-20(13-32(27,28)21(19(23)25-20)2-5-30-12-21)18-16(22)9-17(31-18)14-8-15(11-24-10-14)26-3-6-29-7-4-26/h8-11H,2-7,12-13H2,1H3,(H2,23,25)/t20-,21-/m0/s1.
What are the key properties of (5R,8S)-8-[3-chloro-5-(5-morpholin-4-yl-3-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine?
(5R,8S)-8-[3-chloro-5-(5-morpholin-4-yl-3-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine has a molecular weight of 497.04 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-8-[3-chloro-5-(5-morpholin-4-yl-3-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine is sourced from PubChem (CID 89419920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).