6-oxo-3-phenyl-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile

C15H11N3OS2 — CID 3157041

IUPAC6-oxo-3-phenyl-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile
SMILESN#CC1=C(S)N(c2ccccc2)C(c2cccs2)NC1=O
InChIInChI=1S/C15H11N3OS2/c16-9-11-14(19)17-13(12-7-4-8-21-12)18(15(11)20)10-5-2-1-3-6-10/h1-8,13,20H,(H,17,19)
InChIKeyDVOZOHPFZNCFDJ-UHFFFAOYSA-N
MW313.41 g/mol
LogP3.05
Rot. Bonds2

About 6-oxo-3-phenyl-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile

6-oxo-3-phenyl-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 3157041) has the molecular formula C15H11N3OS2 and a molecular weight of 313.41 g/mol. Its IUPAC name is 6-oxo-3-phenyl-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-oxo-3-phenyl-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile
PubChem CID3157041
Molecular FormulaC15H11N3OS2
Molecular Weight313.41 g/mol
Exact Mass313.03
IUPAC Name6-oxo-3-phenyl-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile
SMILESN#CC1=C(S)N(c2ccccc2)C(c2cccs2)NC1=O
InChIInChI=1S/C15H11N3OS2/c16-9-11-14(19)17-13(12-7-4-8-21-12)18(15(11)20)10-5-2-1-3-6-10/h1-8,13,20H,(H,17,19)
InChIKeyDVOZOHPFZNCFDJ-UHFFFAOYSA-N
XLogP3.05
TPSA56.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-3-phenyl-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile?
The IUPAC name of 6-oxo-3-phenyl-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile (CID 3157041) is 6-oxo-3-phenyl-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for 6-oxo-3-phenyl-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for 6-oxo-3-phenyl-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile is N#CC1=C(S)N(c2ccccc2)C(c2cccs2)NC1=O.
What is the InChIKey of 6-oxo-3-phenyl-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile?
The InChIKey is DVOZOHPFZNCFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3OS2/c16-9-11-14(19)17-13(12-7-4-8-21-12)18(15(11)20)10-5-2-1-3-6-10/h1-8,13,20H,(H,17,19).
What are the key properties of 6-oxo-3-phenyl-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile?
6-oxo-3-phenyl-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 313.41 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-3-phenyl-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 3157041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).