2-[(3-ethylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile;6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile

C35H26N10O2S4 — CID 160684373

IUPAC2-[(3-ethylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile;6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
SMILESCCc1cccc(CSc2nc(-c3cccs3)c(C#N)c(=O)[nH]2)c1.N#Cc1c(-c2cccs2)nc(SCc2cccc(-c3nn[nH]n3)c2)[nH]c1=O
InChIInChI=1S/C18H15N3OS2.C17H11N7OS2/c1-2-12-5-3-6-13(9-12)11-24-18-20-16(15-7-4-8-23-15)14(10-19)17(22)21-18;18-8-12-14(13-5-2-6-26-13)19-17(20-16(12)25)27-9-10-3-1-4-11(7-10)15-21-23-24-22-15/h3-9H,2,11H2,1H3,(H,20,21,22);1-7H,9H2,(H,19,20,25)(H,21,22,23,24)
InChIKeyROOHSXKLJLJQCX-UHFFFAOYSA-N
MW746.93 g/mol
LogP7.07
Rot. Bonds10

About 2-[(3-ethylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile;6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile

2-[(3-ethylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile;6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile (PubChem CID 160684373) has the molecular formula C35H26N10O2S4 and a molecular weight of 746.93 g/mol. Its IUPAC name is 2-[(3-ethylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile;6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(3-ethylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile;6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
PubChem CID160684373
Molecular FormulaC35H26N10O2S4
Molecular Weight746.93 g/mol
Exact Mass746.11
IUPAC Name2-[(3-ethylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile;6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
SMILESCCc1cccc(CSc2nc(-c3cccs3)c(C#N)c(=O)[nH]2)c1.N#Cc1c(-c2cccs2)nc(SCc2cccc(-c3nn[nH]n3)c2)[nH]c1=O
InChIInChI=1S/C18H15N3OS2.C17H11N7OS2/c1-2-12-5-3-6-13(9-12)11-24-18-20-16(15-7-4-8-23-15)14(10-19)17(22)21-18;18-8-12-14(13-5-2-6-26-13)19-17(20-16(12)25)27-9-10-3-1-4-11(7-10)15-21-23-24-22-15/h3-9H,2,11H2,1H3,(H,20,21,22);1-7H,9H2,(H,19,20,25)(H,21,22,23,24)
InChIKeyROOHSXKLJLJQCX-UHFFFAOYSA-N
XLogP7.07
TPSA193.54 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.93
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile;6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(3-ethylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile;6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile (CID 160684373) is 2-[(3-ethylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile;6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(3-ethylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile;6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(3-ethylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile;6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile is CCc1cccc(CSc2nc(-c3cccs3)c(C#N)c(=O)[nH]2)c1.N#Cc1c(-c2cccs2)nc(SCc2cccc(-c3nn[nH]n3)c2)[nH]c1=O.
What is the InChIKey of 2-[(3-ethylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile;6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
The InChIKey is ROOHSXKLJLJQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS2.C17H11N7OS2/c1-2-12-5-3-6-13(9-12)11-24-18-20-16(15-7-4-8-23-15)14(10-19)17(22)21-18;18-8-12-14(13-5-2-6-26-13)19-17(20-16(12)25)27-9-10-3-1-4-11(7-10)15-21-23-24-22-15/h3-9H,2,11H2,1H3,(H,20,21,22);1-7H,9H2,(H,19,20,25)(H,21,22,23,24).
What are the key properties of 2-[(3-ethylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile;6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
2-[(3-ethylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile;6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile has a molecular weight of 746.93 g/mol, XLogP of 7.07, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile;6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 160684373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).