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

C23H18N4OS2 — CID 4635996

IUPAC3-[(1,3-diphenylpyrazol-4-yl)methyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)n(Cc3cn(-c4ccccc4)nc3-c3ccccc3)c(=S)[nH]c2s1
InChIInChI=1S/C23H18N4OS2/c1-15-12-19-21(30-15)24-23(29)26(22(19)28)13-17-14-27(18-10-6-3-7-11-18)25-20(17)16-8-4-2-5-9-16/h2-12,14H,13H2,1H3,(H,24,29)
InChIKeyBKIPRVXDDCXIJG-UHFFFAOYSA-N
MW430.56 g/mol
LogP5.33
Rot. Bonds4

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

3-[(1,3-diphenylpyrazol-4-yl)methyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 4635996) has the molecular formula C23H18N4OS2 and a molecular weight of 430.56 g/mol. Its IUPAC name is 3-[(1,3-diphenylpyrazol-4-yl)methyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(1,3-diphenylpyrazol-4-yl)methyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID4635996
Molecular FormulaC23H18N4OS2
Molecular Weight430.56 g/mol
Exact Mass430.09
IUPAC Name3-[(1,3-diphenylpyrazol-4-yl)methyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)n(Cc3cn(-c4ccccc4)nc3-c3ccccc3)c(=S)[nH]c2s1
InChIInChI=1S/C23H18N4OS2/c1-15-12-19-21(30-15)24-23(29)26(22(19)28)13-17-14-27(18-10-6-3-7-11-18)25-20(17)16-8-4-2-5-9-16/h2-12,14H,13H2,1H3,(H,24,29)
InChIKeyBKIPRVXDDCXIJG-UHFFFAOYSA-N
XLogP5.33
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.56
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-3-(2-phenylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 4507745
6-methyl-3-[(1-methylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 3251158
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-methylimidazolidine-2,4,5-trione
CID 8601337
1-tert-butyl-6-[(1,3-diphenylpyrazol-4-yl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264622
3-(3-methoxypropyl)-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 2081075
(1,3-diphenylpyrazol-4-yl)methyl-methyl-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]azanium
CID 9331807
N-[(1,3-diphenylpyrazol-4-yl)methyl]-4,6-dimethylpyrimidin-2-amine
CID 31536512
(1,3-diphenylpyrazol-4-yl)methyl 2-methoxyacetate
CID 7700000
2-[3-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylamino]propylamino]-1H-quinolin-4-one
CID 71517594
3-(3-imidazol-1-ylpropyl)-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 3290620
(5R)-5-(1,3-benzodioxol-5-yl)-3-[(1,3-diphenylpyrazol-4-yl)methyl]-5-methylimidazolidine-2,4-dione
CID 27723530
[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]methanamine
CID 28910773

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-diphenylpyrazol-4-yl)methyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(1,3-diphenylpyrazol-4-yl)methyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 4635996) is 3-[(1,3-diphenylpyrazol-4-yl)methyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(1,3-diphenylpyrazol-4-yl)methyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(1,3-diphenylpyrazol-4-yl)methyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is Cc1cc2c(=O)n(Cc3cn(-c4ccccc4)nc3-c3ccccc3)c(=S)[nH]c2s1.
What is the InChIKey of 3-[(1,3-diphenylpyrazol-4-yl)methyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is BKIPRVXDDCXIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4OS2/c1-15-12-19-21(30-15)24-23(29)26(22(19)28)13-17-14-27(18-10-6-3-7-11-18)25-20(17)16-8-4-2-5-9-16/h2-12,14H,13H2,1H3,(H,24,29).
What are the key properties of 3-[(1,3-diphenylpyrazol-4-yl)methyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-[(1,3-diphenylpyrazol-4-yl)methyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 430.56 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-diphenylpyrazol-4-yl)methyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4635996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).