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

C20H16N4O3S3 — CID 155546102

IUPAC2-prop-2-ynylsulfanyl-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
SMILESC#CCSc1nc(Sc2nccs2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIInChI=1S/C20H16N4O3S3/c1-5-7-28-19-23-16(12-9-14(25-2)17(27-4)15(10-12)26-3)13(11-21)18(24-19)30-20-22-6-8-29-20/h1,6,8-10H,7H2,2-4H3
InChIKeyUMFGYTRZVQGWNF-UHFFFAOYSA-N
MW456.57 g/mol
LogP4.37
Rot. Bonds8

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

2-prop-2-ynylsulfanyl-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 155546102) has the molecular formula C20H16N4O3S3 and a molecular weight of 456.57 g/mol. Its IUPAC name is 2-prop-2-ynylsulfanyl-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-prop-2-ynylsulfanyl-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
PubChem CID155546102
Molecular FormulaC20H16N4O3S3
Molecular Weight456.57 g/mol
Exact Mass456.04
IUPAC Name2-prop-2-ynylsulfanyl-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
SMILESC#CCSc1nc(Sc2nccs2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIInChI=1S/C20H16N4O3S3/c1-5-7-28-19-23-16(12-9-14(25-2)17(27-4)15(10-12)26-3)13(11-21)18(24-19)30-20-22-6-8-29-20/h1,6,8-10H,7H2,2-4H3
InChIKeyUMFGYTRZVQGWNF-UHFFFAOYSA-N
XLogP4.37
TPSA90.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-prop-2-ynylsulfanyl-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-ynylsulfanyl-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-prop-2-ynylsulfanyl-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (CID 155546102) is 2-prop-2-ynylsulfanyl-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-prop-2-ynylsulfanyl-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-prop-2-ynylsulfanyl-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is C#CCSc1nc(Sc2nccs2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1.
What is the InChIKey of 2-prop-2-ynylsulfanyl-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The InChIKey is UMFGYTRZVQGWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3S3/c1-5-7-28-19-23-16(12-9-14(25-2)17(27-4)15(10-12)26-3)13(11-21)18(24-19)30-20-22-6-8-29-20/h1,6,8-10H,7H2,2-4H3.
What are the key properties of 2-prop-2-ynylsulfanyl-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
2-prop-2-ynylsulfanyl-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile has a molecular weight of 456.57 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynylsulfanyl-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 155546102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).