methyl 4-[11-(4-methoxycarbonylphenyl)-2,4-dimethyl-1,3,5-trioxo-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecan-7-yl]benzoate

C25H24N4O7S — CID 66522782

IUPACmethyl 4-[11-(4-methoxycarbonylphenyl)-2,4-dimethyl-1,3,5-trioxo-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecan-7-yl]benzoate
SMILESCOC(=O)c1ccc(C2NC(=S)NC(c3ccc(C(=O)OC)cc3)C23C(=O)N(C)C(=O)N(C)C3=O)cc1
InChIInChI=1S/C25H24N4O7S/c1-28-21(32)25(22(33)29(2)24(28)34)17(13-5-9-15(10-6-13)19(30)35-3)26-23(37)27-18(25)14-7-11-16(12-8-14)20(31)36-4/h5-12,17-18H,1-4H3,(H2,26,27,37)
InChIKeyXPAVLVHSPAHJPA-UHFFFAOYSA-N
MW524.56 g/mol
LogP1.56
Rot. Bonds4

About methyl 4-[11-(4-methoxycarbonylphenyl)-2,4-dimethyl-1,3,5-trioxo-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecan-7-yl]benzoate

methyl 4-[11-(4-methoxycarbonylphenyl)-2,4-dimethyl-1,3,5-trioxo-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecan-7-yl]benzoate (PubChem CID 66522782) has the molecular formula C25H24N4O7S and a molecular weight of 524.56 g/mol. Its IUPAC name is methyl 4-[11-(4-methoxycarbonylphenyl)-2,4-dimethyl-1,3,5-trioxo-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecan-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[11-(4-methoxycarbonylphenyl)-2,4-dimethyl-1,3,5-trioxo-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecan-7-yl]benzoate
PubChem CID66522782
Molecular FormulaC25H24N4O7S
Molecular Weight524.56 g/mol
Exact Mass524.14
IUPAC Namemethyl 4-[11-(4-methoxycarbonylphenyl)-2,4-dimethyl-1,3,5-trioxo-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecan-7-yl]benzoate
SMILESCOC(=O)c1ccc(C2NC(=S)NC(c3ccc(C(=O)OC)cc3)C23C(=O)N(C)C(=O)N(C)C3=O)cc1
InChIInChI=1S/C25H24N4O7S/c1-28-21(32)25(22(33)29(2)24(28)34)17(13-5-9-15(10-6-13)19(30)35-3)26-23(37)27-18(25)14-7-11-16(12-8-14)20(31)36-4/h5-12,17-18H,1-4H3,(H2,26,27,37)
InChIKeyXPAVLVHSPAHJPA-UHFFFAOYSA-N
XLogP1.56
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.56
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[11-(4-methoxycarbonylphenyl)-2,4-dimethyl-1,3,5-trioxo-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecan-7-yl]benzoate with MolForge

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Related Compounds

methyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 803208
methyl 4-(6-methyl-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-3-yl)benzoate
CID 5216537
methyl 4-(4-methoxycarbonylphenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 17421958
methyl 4-[(2R)-5-oxopyrrolidin-2-yl]benzoate
CID 164666440
methyl 4-(4-oxo-1,3-thiazolidin-2-yl)benzoate
CID 3119561
methyl 4-(2-oxooxolan-3-yl)benzoate
CID 138963901
methyl 4-[(4S)-6-(2-hydroxyethyl)-2,5-dioxo-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]benzoate
CID 42548099
methyl 4-(2-oxo-1,3-diazinan-4-yl)benzoate
CID 138974808
methyl 4-(8-azabicyclo[3.2.1]octan-3-yl)benzoate
CID 24904224
methyl 4-[(4S)-5-acetyl-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate
CID 8652571
prop-2-enyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7428454
ethyl (6S)-6-(4-methoxycarbonylphenyl)-4-methyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 11930636

Frequently Asked Questions

What is the IUPAC name of methyl 4-[11-(4-methoxycarbonylphenyl)-2,4-dimethyl-1,3,5-trioxo-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecan-7-yl]benzoate?
The IUPAC name of methyl 4-[11-(4-methoxycarbonylphenyl)-2,4-dimethyl-1,3,5-trioxo-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecan-7-yl]benzoate (CID 66522782) is methyl 4-[11-(4-methoxycarbonylphenyl)-2,4-dimethyl-1,3,5-trioxo-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecan-7-yl]benzoate.
What is the SMILES notation for methyl 4-[11-(4-methoxycarbonylphenyl)-2,4-dimethyl-1,3,5-trioxo-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecan-7-yl]benzoate?
The canonical SMILES for methyl 4-[11-(4-methoxycarbonylphenyl)-2,4-dimethyl-1,3,5-trioxo-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecan-7-yl]benzoate is COC(=O)c1ccc(C2NC(=S)NC(c3ccc(C(=O)OC)cc3)C23C(=O)N(C)C(=O)N(C)C3=O)cc1.
What is the InChIKey of methyl 4-[11-(4-methoxycarbonylphenyl)-2,4-dimethyl-1,3,5-trioxo-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecan-7-yl]benzoate?
The InChIKey is XPAVLVHSPAHJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O7S/c1-28-21(32)25(22(33)29(2)24(28)34)17(13-5-9-15(10-6-13)19(30)35-3)26-23(37)27-18(25)14-7-11-16(12-8-14)20(31)36-4/h5-12,17-18H,1-4H3,(H2,26,27,37).
What are the key properties of methyl 4-[11-(4-methoxycarbonylphenyl)-2,4-dimethyl-1,3,5-trioxo-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecan-7-yl]benzoate?
methyl 4-[11-(4-methoxycarbonylphenyl)-2,4-dimethyl-1,3,5-trioxo-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecan-7-yl]benzoate has a molecular weight of 524.56 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[11-(4-methoxycarbonylphenyl)-2,4-dimethyl-1,3,5-trioxo-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecan-7-yl]benzoate is sourced from PubChem (CID 66522782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).