[(4'R,6S)-4,4,8'-trimethyl-2-sulfanylidene-4'-thiophen-2-ylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate

C21H24N2O3S2 — CID 1134507

IUPAC[(4'R,6S)-4,4,8'-trimethyl-2-sulfanylidene-4'-thiophen-2-ylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1C)O[C@@]1(C[C@H]2c2cccs2)CC(C)(C)NC(=S)N1
InChIInChI=1S/C21H24N2O3S2/c1-12-16(25-13(2)24)8-7-14-15(17-6-5-9-28-17)10-21(26-18(12)14)11-20(3,4)22-19(27)23-21/h5-9,15H,10-11H2,1-4H3,(H2,22,23,27)/t15-,21+/m1/s1
InChIKeyYIEBLMFYBKLGST-VFNWGFHPSA-N
MW416.57 g/mol
LogP4.24
Rot. Bonds2

About [(4'R,6S)-4,4,8'-trimethyl-2-sulfanylidene-4'-thiophen-2-ylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate

[(4'R,6S)-4,4,8'-trimethyl-2-sulfanylidene-4'-thiophen-2-ylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate (PubChem CID 1134507) has the molecular formula C21H24N2O3S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is [(4'R,6S)-4,4,8'-trimethyl-2-sulfanylidene-4'-thiophen-2-ylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate.

Molecular Properties

Compound Name[(4'R,6S)-4,4,8'-trimethyl-2-sulfanylidene-4'-thiophen-2-ylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate
PubChem CID1134507
Molecular FormulaC21H24N2O3S2
Molecular Weight416.57 g/mol
Exact Mass416.12
IUPAC Name[(4'R,6S)-4,4,8'-trimethyl-2-sulfanylidene-4'-thiophen-2-ylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1C)O[C@@]1(C[C@H]2c2cccs2)CC(C)(C)NC(=S)N1
InChIInChI=1S/C21H24N2O3S2/c1-12-16(25-13(2)24)8-7-14-15(17-6-5-9-28-17)10-21(26-18(12)14)11-20(3,4)22-19(27)23-21/h5-9,15H,10-11H2,1-4H3,(H2,22,23,27)/t15-,21+/m1/s1
InChIKeyYIEBLMFYBKLGST-VFNWGFHPSA-N
XLogP4.24
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(4'R,6R)-8'-acetyloxy-4,4-dimethyl-4'-phenyl-2-sulfanylidenespiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate
CID 28838431
(4'S,6S)-6'-chloro-7'-hydroxy-4,4-dimethyl-4'-thiophen-2-ylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione
CID 983799
1-(6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidin-5-yl)ethanone
CID 6612402
[4,4,5'-trimethyl-4'-(4-methylphenyl)-2-oxospiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate
CID 4176277
ethyl 5-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-6-carboxylate
CID 171982778
1-[(3R)-5-methyl-3-thiophen-2-yl-2,3-dihydrofuran-4-yl]ethanone
CID 125480207
(6-acetyloxy-12-hydroxy-13,16,16-trimethyl-15-oxatetracyclo[8.7.1.02,7.014,18]octadeca-2(7),3,5,10,12,14(18)-hexaen-5-yl) acetate
CID 11647219
(4R)-N-(2,3-dimethylphenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 989767
[4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxy-3-nitrophenyl] acetate
CID 19656056
2-methoxy-N-(8-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-quinolin-7-yl)acetamide
CID 169411739
(5-acetyloxy-1-methylnaphthalen-2-yl) acetate
CID 68947092
methyl (4S,7S)-2-methyl-5-oxo-7-thiophen-2-yl-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1043768

Frequently Asked Questions

What is the IUPAC name of [(4'R,6S)-4,4,8'-trimethyl-2-sulfanylidene-4'-thiophen-2-ylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate?
The IUPAC name of [(4'R,6S)-4,4,8'-trimethyl-2-sulfanylidene-4'-thiophen-2-ylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate (CID 1134507) is [(4'R,6S)-4,4,8'-trimethyl-2-sulfanylidene-4'-thiophen-2-ylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate.
What is the SMILES notation for [(4'R,6S)-4,4,8'-trimethyl-2-sulfanylidene-4'-thiophen-2-ylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate?
The canonical SMILES for [(4'R,6S)-4,4,8'-trimethyl-2-sulfanylidene-4'-thiophen-2-ylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate is CC(=O)Oc1ccc2c(c1C)O[C@@]1(C[C@H]2c2cccs2)CC(C)(C)NC(=S)N1.
What is the InChIKey of [(4'R,6S)-4,4,8'-trimethyl-2-sulfanylidene-4'-thiophen-2-ylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate?
The InChIKey is YIEBLMFYBKLGST-VFNWGFHPSA-N. The full InChI is InChI=1S/C21H24N2O3S2/c1-12-16(25-13(2)24)8-7-14-15(17-6-5-9-28-17)10-21(26-18(12)14)11-20(3,4)22-19(27)23-21/h5-9,15H,10-11H2,1-4H3,(H2,22,23,27)/t15-,21+/m1/s1.
What are the key properties of [(4'R,6S)-4,4,8'-trimethyl-2-sulfanylidene-4'-thiophen-2-ylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate?
[(4'R,6S)-4,4,8'-trimethyl-2-sulfanylidene-4'-thiophen-2-ylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate has a molecular weight of 416.57 g/mol, XLogP of 4.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4'R,6S)-4,4,8'-trimethyl-2-sulfanylidene-4'-thiophen-2-ylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate is sourced from PubChem (CID 1134507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).