(6S,10Z)-10-[amino-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-1-thiaspiro[5.5]undecane-5,11-dione

C21H24ClN3O4S — CID 172612270

IUPAC(6S,10Z)-10-[amino-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-1-thiaspiro[5.5]undecane-5,11-dione
SMILESN/C(=C1/CCC[C@@]2(SCCCC2=O)C1=O)c1nc(Cl)c2c(n1)[C@@]1(CCOC1)COC2
InChIInChI=1S/C21H24ClN3O4S/c22-18-13-9-29-11-20(6-7-28-10-20)16(13)24-19(25-18)15(23)12-3-1-5-21(17(12)27)14(26)4-2-8-30-21/h1-11,23H2/b15-12-/t20-,21+/m1/s1
InChIKeyOOJQWMKJQPMMHJ-IRCRLRJOSA-N
MW449.96 g/mol
LogP2.58
Rot. Bonds1

About (6S,10Z)-10-[amino-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-1-thiaspiro[5.5]undecane-5,11-dione

(6S,10Z)-10-[amino-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-1-thiaspiro[5.5]undecane-5,11-dione (PubChem CID 172612270) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is (6S,10Z)-10-[amino-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-1-thiaspiro[5.5]undecane-5,11-dione.

Molecular Properties

Compound Name(6S,10Z)-10-[amino-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-1-thiaspiro[5.5]undecane-5,11-dione
PubChem CID172612270
Molecular FormulaC21H24ClN3O4S
Molecular Weight449.96 g/mol
Exact Mass449.12
IUPAC Name(6S,10Z)-10-[amino-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-1-thiaspiro[5.5]undecane-5,11-dione
SMILESN/C(=C1/CCC[C@@]2(SCCCC2=O)C1=O)c1nc(Cl)c2c(n1)[C@@]1(CCOC1)COC2
InChIInChI=1S/C21H24ClN3O4S/c22-18-13-9-29-11-20(6-7-28-10-20)16(13)24-19(25-18)15(23)12-3-1-5-21(17(12)27)14(26)4-2-8-30-21/h1-11,23H2/b15-12-/t20-,21+/m1/s1
InChIKeyOOJQWMKJQPMMHJ-IRCRLRJOSA-N
XLogP2.58
TPSA104.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S,10Z)-10-[amino-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-1-thiaspiro[5.5]undecane-5,11-dione?
The IUPAC name of (6S,10Z)-10-[amino-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-1-thiaspiro[5.5]undecane-5,11-dione (CID 172612270) is (6S,10Z)-10-[amino-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-1-thiaspiro[5.5]undecane-5,11-dione.
What is the SMILES notation for (6S,10Z)-10-[amino-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-1-thiaspiro[5.5]undecane-5,11-dione?
The canonical SMILES for (6S,10Z)-10-[amino-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-1-thiaspiro[5.5]undecane-5,11-dione is N/C(=C1/CCC[C@@]2(SCCCC2=O)C1=O)c1nc(Cl)c2c(n1)[C@@]1(CCOC1)COC2.
What is the InChIKey of (6S,10Z)-10-[amino-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-1-thiaspiro[5.5]undecane-5,11-dione?
The InChIKey is OOJQWMKJQPMMHJ-IRCRLRJOSA-N. The full InChI is InChI=1S/C21H24ClN3O4S/c22-18-13-9-29-11-20(6-7-28-10-20)16(13)24-19(25-18)15(23)12-3-1-5-21(17(12)27)14(26)4-2-8-30-21/h1-11,23H2/b15-12-/t20-,21+/m1/s1.
What are the key properties of (6S,10Z)-10-[amino-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-1-thiaspiro[5.5]undecane-5,11-dione?
(6S,10Z)-10-[amino-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-1-thiaspiro[5.5]undecane-5,11-dione has a molecular weight of 449.96 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,10Z)-10-[amino-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-1-thiaspiro[5.5]undecane-5,11-dione is sourced from PubChem (CID 172612270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).