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

C20H16N2OS2 — CID 155669612

IUPAC3-(4-cyclopropylnaphthalen-1-yl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)n(-c3ccc(C4CC4)c4ccccc34)c(=S)[nH]c2s1
InChIInChI=1S/C20H16N2OS2/c1-11-10-16-18(25-11)21-20(24)22(19(16)23)17-9-8-13(12-6-7-12)14-4-2-3-5-15(14)17/h2-5,8-10,12H,6-7H2,1H3,(H,21,24)
InChIKeyCBGXKCMTFXYNRL-UHFFFAOYSA-N
MW364.50 g/mol
LogP5.45
Rot. Bonds2

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

3-(4-cyclopropylnaphthalen-1-yl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 155669612) has the molecular formula C20H16N2OS2 and a molecular weight of 364.50 g/mol. Its IUPAC name is 3-(4-cyclopropylnaphthalen-1-yl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-cyclopropylnaphthalen-1-yl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID155669612
Molecular FormulaC20H16N2OS2
Molecular Weight364.50 g/mol
Exact Mass364.07
IUPAC Name3-(4-cyclopropylnaphthalen-1-yl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)n(-c3ccc(C4CC4)c4ccccc34)c(=S)[nH]c2s1
InChIInChI=1S/C20H16N2OS2/c1-11-10-16-18(25-11)21-20(24)22(19(16)23)17-9-8-13(12-6-7-12)14-4-2-3-5-15(14)17/h2-5,8-10,12H,6-7H2,1H3,(H,21,24)
InChIKeyCBGXKCMTFXYNRL-UHFFFAOYSA-N
XLogP5.45
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.50
LogP ≤ 55.45
H-Bond Donors ≤ 51
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 3-(4-cyclopropylnaphthalen-1-yl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(4-cyclopropylnaphthalen-1-yl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 155669612) is 3-(4-cyclopropylnaphthalen-1-yl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-cyclopropylnaphthalen-1-yl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-cyclopropylnaphthalen-1-yl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is Cc1cc2c(=O)n(-c3ccc(C4CC4)c4ccccc34)c(=S)[nH]c2s1.
What is the InChIKey of 3-(4-cyclopropylnaphthalen-1-yl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is CBGXKCMTFXYNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2OS2/c1-11-10-16-18(25-11)21-20(24)22(19(16)23)17-9-8-13(12-6-7-12)14-4-2-3-5-15(14)17/h2-5,8-10,12H,6-7H2,1H3,(H,21,24).
What are the key properties of 3-(4-cyclopropylnaphthalen-1-yl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-(4-cyclopropylnaphthalen-1-yl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 364.50 g/mol, XLogP of 5.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclopropylnaphthalen-1-yl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 155669612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).