(4-methylphenyl)-[5-methyl-3-[(1R,3R,4S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,6-bis(sulfanylidene)pyrimidin-1-yl]methanone

C33H32N2O5S2 — CID 89354693

IUPAC(4-methylphenyl)-[5-methyl-3-[(1R,3R,4S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,6-bis(sulfanylidene)pyrimidin-1-yl]methanone
SMILESCc1ccc(C(=O)n2c(=S)c(C)cn([C@@H]3O[C@]4(COCc5ccccc5)CO[C@H]3C4OCc3ccccc3)c2=S)cc1
InChIInChI=1S/C33H32N2O5S2/c1-22-13-15-26(16-14-22)29(36)35-31(41)23(2)17-34(32(35)42)30-27-28(38-19-25-11-7-4-8-12-25)33(40-30,21-39-27)20-37-18-24-9-5-3-6-10-24/h3-17,27-28,30H,18-21H2,1-2H3/t27-,28?,30+,33+/m0/s1
InChIKeyNNHCRIPDKCYISO-SLNGBTGWSA-N
MW600.76 g/mol
LogP6.52
Rot. Bonds9

About (4-methylphenyl)-[5-methyl-3-[(1R,3R,4S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,6-bis(sulfanylidene)pyrimidin-1-yl]methanone

(4-methylphenyl)-[5-methyl-3-[(1R,3R,4S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,6-bis(sulfanylidene)pyrimidin-1-yl]methanone (PubChem CID 89354693) has the molecular formula C33H32N2O5S2 and a molecular weight of 600.76 g/mol. Its IUPAC name is (4-methylphenyl)-[5-methyl-3-[(1R,3R,4S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,6-bis(sulfanylidene)pyrimidin-1-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[5-methyl-3-[(1R,3R,4S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,6-bis(sulfanylidene)pyrimidin-1-yl]methanone
PubChem CID89354693
Molecular FormulaC33H32N2O5S2
Molecular Weight600.76 g/mol
Exact Mass600.18
IUPAC Name(4-methylphenyl)-[5-methyl-3-[(1R,3R,4S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,6-bis(sulfanylidene)pyrimidin-1-yl]methanone
SMILESCc1ccc(C(=O)n2c(=S)c(C)cn([C@@H]3O[C@]4(COCc5ccccc5)CO[C@H]3C4OCc3ccccc3)c2=S)cc1
InChIInChI=1S/C33H32N2O5S2/c1-22-13-15-26(16-14-22)29(36)35-31(41)23(2)17-34(32(35)42)30-27-28(38-19-25-11-7-4-8-12-25)33(40-30,21-39-27)20-37-18-24-9-5-3-6-10-24/h3-17,27-28,30H,18-21H2,1-2H3/t27-,28?,30+,33+/m0/s1
InChIKeyNNHCRIPDKCYISO-SLNGBTGWSA-N
XLogP6.52
TPSA63.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.76
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4-methylphenyl)-[5-methyl-3-[(1R,3R,4S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,6-bis(sulfanylidene)pyrimidin-1-yl]methanone with MolForge

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Related Compounds

1-[(1R,3R,4S)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-3-(4-methylbenzoyl)-2-sulfanylidenepyrimidin-4-one
CID 88542485
1-[(1R,3R,4S)-7-butoxy-1-(butoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-3-(4-methylbenzoyl)-2-sulfanylidenepyrimidin-4-one
CID 89361595
5-methyl-1-[(1S,3S,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 15374268
1-[(1S,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 57310848
(1S,4R,7S)-3-methoxy-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptane
CID 100938642
5-methyl-1-[(1R,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 135235523
2,3,4-tris(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane
CID 175814041
1-[(1S,3R)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 177248449
(2R,3S,4R,5R)-4-aminooxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxylic acid
CID 56930953
(1S,2R,3R,4R,5S)-4-methyl-2,3-bis(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane
CID 163488560
5-methyl-1-[7-phenylmethoxy-1-(phenylmethoxymethyl)spiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]pyrimidine-2,4-dione
CID 144905845
[(1R,3R)-3-(2,4-dioxopyrimidin-1-yl)-7-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl benzoate
CID 146892394

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[5-methyl-3-[(1R,3R,4S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,6-bis(sulfanylidene)pyrimidin-1-yl]methanone?
The IUPAC name of (4-methylphenyl)-[5-methyl-3-[(1R,3R,4S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,6-bis(sulfanylidene)pyrimidin-1-yl]methanone (CID 89354693) is (4-methylphenyl)-[5-methyl-3-[(1R,3R,4S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,6-bis(sulfanylidene)pyrimidin-1-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[5-methyl-3-[(1R,3R,4S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,6-bis(sulfanylidene)pyrimidin-1-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[5-methyl-3-[(1R,3R,4S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,6-bis(sulfanylidene)pyrimidin-1-yl]methanone is Cc1ccc(C(=O)n2c(=S)c(C)cn([C@@H]3O[C@]4(COCc5ccccc5)CO[C@H]3C4OCc3ccccc3)c2=S)cc1.
What is the InChIKey of (4-methylphenyl)-[5-methyl-3-[(1R,3R,4S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,6-bis(sulfanylidene)pyrimidin-1-yl]methanone?
The InChIKey is NNHCRIPDKCYISO-SLNGBTGWSA-N. The full InChI is InChI=1S/C33H32N2O5S2/c1-22-13-15-26(16-14-22)29(36)35-31(41)23(2)17-34(32(35)42)30-27-28(38-19-25-11-7-4-8-12-25)33(40-30,21-39-27)20-37-18-24-9-5-3-6-10-24/h3-17,27-28,30H,18-21H2,1-2H3/t27-,28?,30+,33+/m0/s1.
What are the key properties of (4-methylphenyl)-[5-methyl-3-[(1R,3R,4S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,6-bis(sulfanylidene)pyrimidin-1-yl]methanone?
(4-methylphenyl)-[5-methyl-3-[(1R,3R,4S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,6-bis(sulfanylidene)pyrimidin-1-yl]methanone has a molecular weight of 600.76 g/mol, XLogP of 6.52, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[5-methyl-3-[(1R,3R,4S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,6-bis(sulfanylidene)pyrimidin-1-yl]methanone is sourced from PubChem (CID 89354693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).