[(6S)-3-(2-methoxy-5-methylphenyl)-4-methyl-6-(4-phenylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone

C32H28N2O2S — CID 2476484

IUPAC[(6S)-3-(2-methoxy-5-methylphenyl)-4-methyl-6-(4-phenylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
SMILESCOc1ccc(C)cc1N1C(=S)N[C@@H](c2ccc(-c3ccccc3)cc2)C(C(=O)c2ccccc2)=C1C
InChIInChI=1S/C32H28N2O2S/c1-21-14-19-28(36-3)27(20-21)34-22(2)29(31(35)26-12-8-5-9-13-26)30(33-32(34)37)25-17-15-24(16-18-25)23-10-6-4-7-11-23/h4-20,30H,1-3H3,(H,33,37)/t30-/m0/s1
InChIKeyAKUNISDWSDZCED-PMERELPUSA-N
MW504.66 g/mol
LogP7.26
Rot. Bonds6

About [(6S)-3-(2-methoxy-5-methylphenyl)-4-methyl-6-(4-phenylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone

[(6S)-3-(2-methoxy-5-methylphenyl)-4-methyl-6-(4-phenylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone (PubChem CID 2476484) has the molecular formula C32H28N2O2S and a molecular weight of 504.66 g/mol. Its IUPAC name is [(6S)-3-(2-methoxy-5-methylphenyl)-4-methyl-6-(4-phenylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[(6S)-3-(2-methoxy-5-methylphenyl)-4-methyl-6-(4-phenylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
PubChem CID2476484
Molecular FormulaC32H28N2O2S
Molecular Weight504.66 g/mol
Exact Mass504.19
IUPAC Name[(6S)-3-(2-methoxy-5-methylphenyl)-4-methyl-6-(4-phenylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
SMILESCOc1ccc(C)cc1N1C(=S)N[C@@H](c2ccc(-c3ccccc3)cc2)C(C(=O)c2ccccc2)=C1C
InChIInChI=1S/C32H28N2O2S/c1-21-14-19-28(36-3)27(20-21)34-22(2)29(31(35)26-12-8-5-9-13-26)30(33-32(34)37)25-17-15-24(16-18-25)23-10-6-4-7-11-23/h4-20,30H,1-3H3,(H,33,37)/t30-/m0/s1
InChIKeyAKUNISDWSDZCED-PMERELPUSA-N
XLogP7.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.66
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2,5-dimethylphenyl)-6-(4-methoxycarbonylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42995949
methyl (6S)-3-(2-methoxyphenyl)-4-methyl-6-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650006
[6-[4-(2,5-dimethylphenoxy)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528963
methyl 6-[3-(difluoromethoxy)-4-methoxyphenyl]-3-(2,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24502474
(6R)-N,N-diethyl-3-(2-methoxyphenyl)-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 11930637
methyl (6S)-6-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8649961
methyl (6S)-4-methyl-3-(4-methylphenyl)-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8970050
[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528791
[6-(4-bromophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528787
6-(3-ethoxy-4-methoxyphenyl)-N,N-diethyl-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 4831371
[3-ethyl-6-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528249
[6-(4-bromophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 3515563

Frequently Asked Questions

What is the IUPAC name of [(6S)-3-(2-methoxy-5-methylphenyl)-4-methyl-6-(4-phenylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone?
The IUPAC name of [(6S)-3-(2-methoxy-5-methylphenyl)-4-methyl-6-(4-phenylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone (CID 2476484) is [(6S)-3-(2-methoxy-5-methylphenyl)-4-methyl-6-(4-phenylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone.
What is the SMILES notation for [(6S)-3-(2-methoxy-5-methylphenyl)-4-methyl-6-(4-phenylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone?
The canonical SMILES for [(6S)-3-(2-methoxy-5-methylphenyl)-4-methyl-6-(4-phenylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone is COc1ccc(C)cc1N1C(=S)N[C@@H](c2ccc(-c3ccccc3)cc2)C(C(=O)c2ccccc2)=C1C.
What is the InChIKey of [(6S)-3-(2-methoxy-5-methylphenyl)-4-methyl-6-(4-phenylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone?
The InChIKey is AKUNISDWSDZCED-PMERELPUSA-N. The full InChI is InChI=1S/C32H28N2O2S/c1-21-14-19-28(36-3)27(20-21)34-22(2)29(31(35)26-12-8-5-9-13-26)30(33-32(34)37)25-17-15-24(16-18-25)23-10-6-4-7-11-23/h4-20,30H,1-3H3,(H,33,37)/t30-/m0/s1.
What are the key properties of [(6S)-3-(2-methoxy-5-methylphenyl)-4-methyl-6-(4-phenylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone?
[(6S)-3-(2-methoxy-5-methylphenyl)-4-methyl-6-(4-phenylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone has a molecular weight of 504.66 g/mol, XLogP of 7.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-3-(2-methoxy-5-methylphenyl)-4-methyl-6-(4-phenylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone is sourced from PubChem (CID 2476484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).