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

C22H22FN5OS — CID 45252464

IUPAC3-[(3-fluorophenyl)methyl]-7-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCn1cc(CNC2CCc3c(sc4ncn(Cc5cccc(F)c5)c(=O)c34)C2)cn1
InChIInChI=1S/C22H22FN5OS/c1-27-11-15(10-26-27)9-24-17-5-6-18-19(8-17)30-21-20(18)22(29)28(13-25-21)12-14-3-2-4-16(23)7-14/h2-4,7,10-11,13,17,24H,5-6,8-9,12H2,1H3
InChIKeyGZOLIGZFJSGCKI-UHFFFAOYSA-N
MW423.52 g/mol
LogP3.03
Rot. Bonds5

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

3-[(3-fluorophenyl)methyl]-7-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 45252464) has the molecular formula C22H22FN5OS and a molecular weight of 423.52 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-7-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]-7-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID45252464
Molecular FormulaC22H22FN5OS
Molecular Weight423.52 g/mol
Exact Mass423.15
IUPAC Name3-[(3-fluorophenyl)methyl]-7-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCn1cc(CNC2CCc3c(sc4ncn(Cc5cccc(F)c5)c(=O)c34)C2)cn1
InChIInChI=1S/C22H22FN5OS/c1-27-11-15(10-26-27)9-24-17-5-6-18-19(8-17)30-21-20(18)22(29)28(13-25-21)12-14-3-2-4-16(23)7-14/h2-4,7,10-11,13,17,24H,5-6,8-9,12H2,1H3
InChIKeyGZOLIGZFJSGCKI-UHFFFAOYSA-N
XLogP3.03
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl]-7-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(3-fluorophenyl)methyl]-7-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 45252464) is 3-[(3-fluorophenyl)methyl]-7-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]-7-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]-7-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cn1cc(CNC2CCc3c(sc4ncn(Cc5cccc(F)c5)c(=O)c34)C2)cn1.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]-7-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is GZOLIGZFJSGCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5OS/c1-27-11-15(10-26-27)9-24-17-5-6-18-19(8-17)30-21-20(18)22(29)28(13-25-21)12-14-3-2-4-16(23)7-14/h2-4,7,10-11,13,17,24H,5-6,8-9,12H2,1H3.
What are the key properties of 3-[(3-fluorophenyl)methyl]-7-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[(3-fluorophenyl)methyl]-7-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 423.52 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]-7-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 45252464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).