6-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C18H16F3N3OS — CID 135861814

IUPAC6-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1c(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)sc2ccccc12
InChIInChI=1S/C18H16F3N3OS/c1-10-11-4-2-3-5-14(11)26-15(10)9-24-7-6-13-12(8-24)16(25)23-17(22-13)18(19,20)21/h2-5H,6-9H2,1H3,(H,22,23,25)
InChIKeyIHVGIWZUDKWBMD-UHFFFAOYSA-N
MW379.41 g/mol
LogP3.87
Rot. Bonds2

About 6-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135861814) has the molecular formula C18H16F3N3OS and a molecular weight of 379.41 g/mol. Its IUPAC name is 6-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135861814
Molecular FormulaC18H16F3N3OS
Molecular Weight379.41 g/mol
Exact Mass379.10
IUPAC Name6-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1c(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)sc2ccccc12
InChIInChI=1S/C18H16F3N3OS/c1-10-11-4-2-3-5-14(11)26-15(10)9-24-7-6-13-12(8-24)16(25)23-17(22-13)18(19,20)21/h2-5H,6-9H2,1H3,(H,22,23,25)
InChIKeyIHVGIWZUDKWBMD-UHFFFAOYSA-N
XLogP3.87
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135861814) is 6-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1c(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)sc2ccccc12.
What is the InChIKey of 6-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is IHVGIWZUDKWBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3OS/c1-10-11-4-2-3-5-14(11)26-15(10)9-24-7-6-13-12(8-24)16(25)23-17(22-13)18(19,20)21/h2-5H,6-9H2,1H3,(H,22,23,25).
What are the key properties of 6-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 379.41 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135861814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).