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

C18H22N4OS2 — CID 3259121

IUPAC3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCn1ncc(Cn2c(=S)[nH]c3sc4c(c3c2=O)CCC(C)C4)c1C
InChIInChI=1S/C18H22N4OS2/c1-4-22-11(3)12(8-19-22)9-21-17(23)15-13-6-5-10(2)7-14(13)25-16(15)20-18(21)24/h8,10H,4-7,9H2,1-3H3,(H,20,24)
InChIKeyNULHBUNSHIPGRN-UHFFFAOYSA-N
MW374.54 g/mol
LogP3.82
Rot. Bonds3

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

3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3259121) has the molecular formula C18H22N4OS2 and a molecular weight of 374.54 g/mol. Its IUPAC name is 3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID3259121
Molecular FormulaC18H22N4OS2
Molecular Weight374.54 g/mol
Exact Mass374.12
IUPAC Name3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCn1ncc(Cn2c(=S)[nH]c3sc4c(c3c2=O)CCC(C)C4)c1C
InChIInChI=1S/C18H22N4OS2/c1-4-22-11(3)12(8-19-22)9-21-17(23)15-13-6-5-10(2)7-14(13)25-16(15)20-18(21)24/h8,10H,4-7,9H2,1-3H3,(H,20,24)
InChIKeyNULHBUNSHIPGRN-UHFFFAOYSA-N
XLogP3.82
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.54
LogP ≤ 53.82
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-5-methylpyrazol-4-yl)methyl]-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-5-methylpyrazol-4-yl)methyl]-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3259121) is 3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-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-5-methylpyrazol-4-yl)methyl]-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-5-methylpyrazol-4-yl)methyl]-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCn1ncc(Cn2c(=S)[nH]c3sc4c(c3c2=O)CCC(C)C4)c1C.
What is the InChIKey of 3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is NULHBUNSHIPGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS2/c1-4-22-11(3)12(8-19-22)9-21-17(23)15-13-6-5-10(2)7-14(13)25-16(15)20-18(21)24/h8,10H,4-7,9H2,1-3H3,(H,20,24).
What are the key properties of 3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-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 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3259121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).