3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C18H22N4OS2 — CID 3257034

IUPAC3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCn1nc(C)c(-n2c(=S)[nH]c3sc4c(c3c2=O)CCC(C)C4)c1C
InChIInChI=1S/C18H22N4OS2/c1-5-21-11(4)15(10(3)20-21)22-17(23)14-12-7-6-9(2)8-13(12)25-16(14)19-18(22)24/h9H,5-8H2,1-4H3,(H,19,24)
InChIKeyHTUDUQJUXHYNOV-UHFFFAOYSA-N
MW374.54 g/mol
LogP4.07
Rot. Bonds2

About 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3257034) has the molecular formula C18H22N4OS2 and a molecular weight of 374.54 g/mol. Its IUPAC name is 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID3257034
Molecular FormulaC18H22N4OS2
Molecular Weight374.54 g/mol
Exact Mass374.12
IUPAC Name3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCn1nc(C)c(-n2c(=S)[nH]c3sc4c(c3c2=O)CCC(C)C4)c1C
InChIInChI=1S/C18H22N4OS2/c1-5-21-11(4)15(10(3)20-21)22-17(23)14-12-7-6-9(2)8-13(12)25-16(14)19-18(22)24/h9H,5-8H2,1-4H3,(H,19,24)
InChIKeyHTUDUQJUXHYNOV-UHFFFAOYSA-N
XLogP4.07
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.54
LogP ≤ 54.07
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 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3257034) is 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCn1nc(C)c(-n2c(=S)[nH]c3sc4c(c3c2=O)CCC(C)C4)c1C.
What is the InChIKey of 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is HTUDUQJUXHYNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS2/c1-5-21-11(4)15(10(3)20-21)22-17(23)14-12-7-6-9(2)8-13(12)25-16(14)19-18(22)24/h9H,5-8H2,1-4H3,(H,19,24).
What are the key properties of 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 374.54 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3257034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).