4-(5-aminothiophen-2-yl)sulfanyl-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile

C21H18N4O3S3 — CID 155557954

IUPAC4-(5-aminothiophen-2-yl)sulfanyl-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
SMILESC#CCSc1nc(Sc2ccc(N)s2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIInChI=1S/C21H18N4O3S3/c1-5-8-29-21-24-18(12-9-14(26-2)19(28-4)15(10-12)27-3)13(11-22)20(25-21)31-17-7-6-16(23)30-17/h1,6-7,9-10H,8,23H2,2-4H3
InChIKeyYMXSOCXLJKNMSH-UHFFFAOYSA-N
MW470.60 g/mol
LogP4.56
Rot. Bonds8

About 4-(5-aminothiophen-2-yl)sulfanyl-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile

4-(5-aminothiophen-2-yl)sulfanyl-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 155557954) has the molecular formula C21H18N4O3S3 and a molecular weight of 470.60 g/mol. Its IUPAC name is 4-(5-aminothiophen-2-yl)sulfanyl-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(5-aminothiophen-2-yl)sulfanyl-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
PubChem CID155557954
Molecular FormulaC21H18N4O3S3
Molecular Weight470.60 g/mol
Exact Mass470.05
IUPAC Name4-(5-aminothiophen-2-yl)sulfanyl-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
SMILESC#CCSc1nc(Sc2ccc(N)s2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIInChI=1S/C21H18N4O3S3/c1-5-8-29-21-24-18(12-9-14(26-2)19(28-4)15(10-12)27-3)13(11-22)20(25-21)31-17-7-6-16(23)30-17/h1,6-7,9-10H,8,23H2,2-4H3
InChIKeyYMXSOCXLJKNMSH-UHFFFAOYSA-N
XLogP4.56
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 4-(5-aminothiophen-2-yl)sulfanyl-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-(5-aminothiophen-2-yl)sulfanyl-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (CID 155557954) is 4-(5-aminothiophen-2-yl)sulfanyl-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(5-aminothiophen-2-yl)sulfanyl-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(5-aminothiophen-2-yl)sulfanyl-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is C#CCSc1nc(Sc2ccc(N)s2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1.
What is the InChIKey of 4-(5-aminothiophen-2-yl)sulfanyl-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The InChIKey is YMXSOCXLJKNMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S3/c1-5-8-29-21-24-18(12-9-14(26-2)19(28-4)15(10-12)27-3)13(11-22)20(25-21)31-17-7-6-16(23)30-17/h1,6-7,9-10H,8,23H2,2-4H3.
What are the key properties of 4-(5-aminothiophen-2-yl)sulfanyl-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
4-(5-aminothiophen-2-yl)sulfanyl-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile has a molecular weight of 470.60 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-aminothiophen-2-yl)sulfanyl-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 155557954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).