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

C19H15N5O3S3 — CID 155538332

IUPAC2-prop-2-ynylsulfanyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
SMILESC#CCSc1nc(Sc2nncs2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIInChI=1S/C19H15N5O3S3/c1-5-6-28-18-22-15(11-7-13(25-2)16(27-4)14(8-11)26-3)12(9-20)17(23-18)30-19-24-21-10-29-19/h1,7-8,10H,6H2,2-4H3
InChIKeyINLDMUFKKIRZDH-UHFFFAOYSA-N
MW457.56 g/mol
LogP3.77
Rot. Bonds8

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

2-prop-2-ynylsulfanyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 155538332) has the molecular formula C19H15N5O3S3 and a molecular weight of 457.56 g/mol. Its IUPAC name is 2-prop-2-ynylsulfanyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-prop-2-ynylsulfanyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
PubChem CID155538332
Molecular FormulaC19H15N5O3S3
Molecular Weight457.56 g/mol
Exact Mass457.03
IUPAC Name2-prop-2-ynylsulfanyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
SMILESC#CCSc1nc(Sc2nncs2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIInChI=1S/C19H15N5O3S3/c1-5-6-28-18-22-15(11-7-13(25-2)16(27-4)14(8-11)26-3)12(9-20)17(23-18)30-19-24-21-10-29-19/h1,7-8,10H,6H2,2-4H3
InChIKeyINLDMUFKKIRZDH-UHFFFAOYSA-N
XLogP3.77
TPSA103.04 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-ynylsulfanyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-prop-2-ynylsulfanyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (CID 155538332) is 2-prop-2-ynylsulfanyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-prop-2-ynylsulfanyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-prop-2-ynylsulfanyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is C#CCSc1nc(Sc2nncs2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1.
What is the InChIKey of 2-prop-2-ynylsulfanyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The InChIKey is INLDMUFKKIRZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O3S3/c1-5-6-28-18-22-15(11-7-13(25-2)16(27-4)14(8-11)26-3)12(9-20)17(23-18)30-19-24-21-10-29-19/h1,7-8,10H,6H2,2-4H3.
What are the key properties of 2-prop-2-ynylsulfanyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
2-prop-2-ynylsulfanyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile has a molecular weight of 457.56 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynylsulfanyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 155538332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).