tert-butyl (4R,5S)-4-[5-(4-acetylphenyl)furan-2-yl]-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate

C22H24N2O4S — CID 2476710

IUPACtert-butyl (4R,5S)-4-[5-(4-acetylphenyl)furan-2-yl]-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=S)N[C@@H](c2ccc(-c3ccc(C(C)=O)cc3)o2)[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C22H24N2O4S/c1-12-18(20(26)28-22(3,4)5)19(24-21(29)23-12)17-11-10-16(27-17)15-8-6-14(7-9-15)13(2)25/h6-11,18-19H,1H2,2-5H3,(H2,23,24,29)/t18-,19+/m1/s1
InChIKeyYNGKAETULKRRNI-MOPGFXCFSA-N
MW412.51 g/mol
LogP4.14
Rot. Bonds4

About tert-butyl (4R,5S)-4-[5-(4-acetylphenyl)furan-2-yl]-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate

tert-butyl (4R,5S)-4-[5-(4-acetylphenyl)furan-2-yl]-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate (PubChem CID 2476710) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is tert-butyl (4R,5S)-4-[5-(4-acetylphenyl)furan-2-yl]-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,5S)-4-[5-(4-acetylphenyl)furan-2-yl]-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
PubChem CID2476710
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Nametert-butyl (4R,5S)-4-[5-(4-acetylphenyl)furan-2-yl]-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=S)N[C@@H](c2ccc(-c3ccc(C(C)=O)cc3)o2)[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C22H24N2O4S/c1-12-18(20(26)28-22(3,4)5)19(24-21(29)23-12)17-11-10-16(27-17)15-8-6-14(7-9-15)13(2)25/h6-11,18-19H,1H2,2-5H3,(H2,23,24,29)/t18-,19+/m1/s1
InChIKeyYNGKAETULKRRNI-MOPGFXCFSA-N
XLogP4.14
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5S)-4-[5-(4-acetylphenyl)furan-2-yl]-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The IUPAC name of tert-butyl (4R,5S)-4-[5-(4-acetylphenyl)furan-2-yl]-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate (CID 2476710) is tert-butyl (4R,5S)-4-[5-(4-acetylphenyl)furan-2-yl]-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate.
What is the SMILES notation for tert-butyl (4R,5S)-4-[5-(4-acetylphenyl)furan-2-yl]-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The canonical SMILES for tert-butyl (4R,5S)-4-[5-(4-acetylphenyl)furan-2-yl]-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate is C=C1NC(=S)N[C@@H](c2ccc(-c3ccc(C(C)=O)cc3)o2)[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R,5S)-4-[5-(4-acetylphenyl)furan-2-yl]-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The InChIKey is YNGKAETULKRRNI-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-12-18(20(26)28-22(3,4)5)19(24-21(29)23-12)17-11-10-16(27-17)15-8-6-14(7-9-15)13(2)25/h6-11,18-19H,1H2,2-5H3,(H2,23,24,29)/t18-,19+/m1/s1.
What are the key properties of tert-butyl (4R,5S)-4-[5-(4-acetylphenyl)furan-2-yl]-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate?
tert-butyl (4R,5S)-4-[5-(4-acetylphenyl)furan-2-yl]-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate has a molecular weight of 412.51 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5S)-4-[5-(4-acetylphenyl)furan-2-yl]-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 2476710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).