5,6-dimethyl-3-(5-methyl-2-phenylpyrazol-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C18H16N4OS2 — CID 2816731

IUPAC5,6-dimethyl-3-(5-methyl-2-phenylpyrazol-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cc(-n2c(=S)[nH]c3sc(C)c(C)c3c2=O)n(-c2ccccc2)n1
InChIInChI=1S/C18H16N4OS2/c1-10-9-14(22(20-10)13-7-5-4-6-8-13)21-17(23)15-11(2)12(3)25-16(15)19-18(21)24/h4-9H,1-3H3,(H,19,24)
InChIKeySOACDETYRRJVAX-UHFFFAOYSA-N
MW368.49 g/mol
LogP4.22
Rot. Bonds2

About 5,6-dimethyl-3-(5-methyl-2-phenylpyrazol-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-3-(5-methyl-2-phenylpyrazol-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2816731) has the molecular formula C18H16N4OS2 and a molecular weight of 368.49 g/mol. Its IUPAC name is 5,6-dimethyl-3-(5-methyl-2-phenylpyrazol-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-3-(5-methyl-2-phenylpyrazol-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID2816731
Molecular FormulaC18H16N4OS2
Molecular Weight368.49 g/mol
Exact Mass368.08
IUPAC Name5,6-dimethyl-3-(5-methyl-2-phenylpyrazol-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cc(-n2c(=S)[nH]c3sc(C)c(C)c3c2=O)n(-c2ccccc2)n1
InChIInChI=1S/C18H16N4OS2/c1-10-9-14(22(20-10)13-7-5-4-6-8-13)21-17(23)15-11(2)12(3)25-16(15)19-18(21)24/h4-9H,1-3H3,(H,19,24)
InChIKeySOACDETYRRJVAX-UHFFFAOYSA-N
XLogP4.22
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5,6-dimethyl-3-(5-methyl-2-phenylpyrazol-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-3-(5-methyl-2-phenylpyrazol-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 2816731) is 5,6-dimethyl-3-(5-methyl-2-phenylpyrazol-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-3-(5-methyl-2-phenylpyrazol-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-3-(5-methyl-2-phenylpyrazol-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is Cc1cc(-n2c(=S)[nH]c3sc(C)c(C)c3c2=O)n(-c2ccccc2)n1.
What is the InChIKey of 5,6-dimethyl-3-(5-methyl-2-phenylpyrazol-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is SOACDETYRRJVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS2/c1-10-9-14(22(20-10)13-7-5-4-6-8-13)21-17(23)15-11(2)12(3)25-16(15)19-18(21)24/h4-9H,1-3H3,(H,19,24).
What are the key properties of 5,6-dimethyl-3-(5-methyl-2-phenylpyrazol-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-3-(5-methyl-2-phenylpyrazol-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 368.49 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-(5-methyl-2-phenylpyrazol-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2816731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).