6-[3-(1-benzothiophen-2-yl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile

C19H11N3OS2 — CID 87914925

IUPAC6-[3-(1-benzothiophen-2-yl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccc(-c3cc4ccccc4s3)c2)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C19H11N3OS2/c20-10-14-17(21-19(24)22-18(14)23)13-6-3-5-11(8-13)16-9-12-4-1-2-7-15(12)25-16/h1-9H,(H2,21,22,23,24)
InChIKeyLBKBIULQVHSDCQ-UHFFFAOYSA-N
MW361.45 g/mol
LogP4.85
Rot. Bonds2

About 6-[3-(1-benzothiophen-2-yl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile

6-[3-(1-benzothiophen-2-yl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 87914925) has the molecular formula C19H11N3OS2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 6-[3-(1-benzothiophen-2-yl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-[3-(1-benzothiophen-2-yl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
PubChem CID87914925
Molecular FormulaC19H11N3OS2
Molecular Weight361.45 g/mol
Exact Mass361.03
IUPAC Name6-[3-(1-benzothiophen-2-yl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccc(-c3cc4ccccc4s3)c2)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C19H11N3OS2/c20-10-14-17(21-19(24)22-18(14)23)13-6-3-5-11(8-13)16-9-12-4-1-2-7-15(12)25-16/h1-9H,(H2,21,22,23,24)
InChIKeyLBKBIULQVHSDCQ-UHFFFAOYSA-N
XLogP4.85
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(1-benzothiophen-2-yl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-[3-(1-benzothiophen-2-yl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 87914925) is 6-[3-(1-benzothiophen-2-yl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-[3-(1-benzothiophen-2-yl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-[3-(1-benzothiophen-2-yl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2cccc(-c3cc4ccccc4s3)c2)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 6-[3-(1-benzothiophen-2-yl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The InChIKey is LBKBIULQVHSDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N3OS2/c20-10-14-17(21-19(24)22-18(14)23)13-6-3-5-11(8-13)16-9-12-4-1-2-7-15(12)25-16/h1-9H,(H2,21,22,23,24).
What are the key properties of 6-[3-(1-benzothiophen-2-yl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
6-[3-(1-benzothiophen-2-yl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 361.45 g/mol, XLogP of 4.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1-benzothiophen-2-yl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 87914925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).