2-benzylsulfanyl-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile

C24H20N4O3S3 — CID 166627291

IUPAC2-benzylsulfanyl-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(SCc3ccccc3)nc(Sc3nccs3)c2C#N)cc(OC)c1OC
InChIInChI=1S/C24H20N4O3S3/c1-29-18-11-16(12-19(30-2)21(18)31-3)20-17(13-25)22(34-24-26-9-10-32-24)28-23(27-20)33-14-15-7-5-4-6-8-15/h4-12H,14H2,1-3H3
InChIKeyORWPAMLRFHZVKN-UHFFFAOYSA-N
MW508.65 g/mol
LogP5.94
Rot. Bonds9

About 2-benzylsulfanyl-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile

2-benzylsulfanyl-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 166627291) has the molecular formula C24H20N4O3S3 and a molecular weight of 508.65 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
PubChem CID166627291
Molecular FormulaC24H20N4O3S3
Molecular Weight508.65 g/mol
Exact Mass508.07
IUPAC Name2-benzylsulfanyl-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(SCc3ccccc3)nc(Sc3nccs3)c2C#N)cc(OC)c1OC
InChIInChI=1S/C24H20N4O3S3/c1-29-18-11-16(12-19(30-2)21(18)31-3)20-17(13-25)22(34-24-26-9-10-32-24)28-23(27-20)33-14-15-7-5-4-6-8-15/h4-12H,14H2,1-3H3
InChIKeyORWPAMLRFHZVKN-UHFFFAOYSA-N
XLogP5.94
TPSA90.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.65
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Related Compounds

N-[5-pyridin-4-yl-4-(3,4,5-trimethoxyphenyl)thiazol-2-yl]acetamide
CID 9843101
4-(1-Methyltetrazol-5-yl)sulfanyl-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 155519438
2,6-Dimethoxy-4-(2-(2-morpholinopyrimidin-4-yl)thiazol-4-yl)phenol
CID 45487755
5-(4-Methylsulfanylphenyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine
CID 168279098
5-(4-Ethylsulfanylphenyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine
CID 168296619
2,3-Dimethoxy-6-(5-(2-methylthiazol-4-yl)pyrimidin-4-yl)phenol
CID 3770949
2-{[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)pyridin-2-yl]sulfanyl}-N-(1,3-thiazol-2-yl)acetamide
CID 9522373
N-[(3,4-dimethoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine
CID 44522322
4-Amino-6-(1,3-benzodioxol-5-yl)-2-(1,3-thiazol-4-ylmethylsulfanyl)pyrimidine-5-carbonitrile
CID 90654601
2,6-Dimethoxy-4-(4-(2-morpholinopyrimidin-4-yl)thiazol-2-yl)phenol
CID 136180789
4-[(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 155521023
2-Prop-2-ynylsulfanyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 155538332

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-benzylsulfanyl-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (CID 166627291) is 2-benzylsulfanyl-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-benzylsulfanyl-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-benzylsulfanyl-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is COc1cc(-c2nc(SCc3ccccc3)nc(Sc3nccs3)c2C#N)cc(OC)c1OC.
What is the InChIKey of 2-benzylsulfanyl-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The InChIKey is ORWPAMLRFHZVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3S3/c1-29-18-11-16(12-19(30-2)21(18)31-3)20-17(13-25)22(34-24-26-9-10-32-24)28-23(27-20)33-14-15-7-5-4-6-8-15/h4-12H,14H2,1-3H3.
What are the key properties of 2-benzylsulfanyl-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
2-benzylsulfanyl-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile has a molecular weight of 508.65 g/mol, XLogP of 5.94, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 166627291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).