4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile

C20H17N5O3S3 — CID 155521023

About 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile

4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 155521023) has the molecular formula C20H17N5O3S3 and a molecular weight of 471.59 g/mol. Its IUPAC name is 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
• PubChem CID: 155521023
• Molecular Formula: C20H17N5O3S3
• Molecular Weight: 471.59 g/mol
• Exact Mass: 471.05
• IUPAC Name: 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
• SMILES: C#CCSc1nc(Sc2nnc(C)s2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
• InChI: InChI=1S/C20H17N5O3S3/c1-6-7-29-19-22-16(12-8-14(26-3)17(28-5)15(9-12)27-4)13(10-21)18(23-19)31-20-25-24-11(2)30-20/h1,8-9H,7H2,2-5H3
• InChIKey: VGWHMUNIOIHSIN-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 103.04 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.59
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?

The IUPAC name of 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (CID 155521023) is 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is C#CCSc1nc(Sc2nnc(C)s2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1.

What is the InChIKey of 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?

The InChIKey is VGWHMUNIOIHSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S3/c1-6-7-29-19-22-16(12-8-14(26-3)17(28-5)15(9-12)27-4)13(10-21)18(23-19)31-20-25-24-11(2)30-20/h1,8-9H,7H2,2-5H3.

What are the key properties of 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?

4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile has a molecular weight of 471.59 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 155521023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).