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

C17H16BrN3OS — CID 135866403

IUPAC7-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCN(Cc1sc3ccccc3c1Br)C2
InChIInChI=1S/C17H16BrN3OS/c1-10-19-13-8-21(7-6-11(13)17(22)20-10)9-15-16(18)12-4-2-3-5-14(12)23-15/h2-5H,6-9H2,1H3,(H,19,20,22)
InChIKeySGUJYDLCYJUDRI-UHFFFAOYSA-N
MW390.31 g/mol
LogP3.61
Rot. Bonds2

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

7-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135866403) has the molecular formula C17H16BrN3OS and a molecular weight of 390.31 g/mol. Its IUPAC name is 7-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135866403
Molecular FormulaC17H16BrN3OS
Molecular Weight390.31 g/mol
Exact Mass389.02
IUPAC Name7-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCN(Cc1sc3ccccc3c1Br)C2
InChIInChI=1S/C17H16BrN3OS/c1-10-19-13-8-21(7-6-11(13)17(22)20-10)9-15-16(18)12-4-2-3-5-14(12)23-15/h2-5H,6-9H2,1H3,(H,19,20,22)
InChIKeySGUJYDLCYJUDRI-UHFFFAOYSA-N
XLogP3.61
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942530
2-methyl-7-[(2-methylsulfanylphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864862
2-methyl-7-[(2-phenyl-1H-indol-3-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866363
2-methyl-7-[(1-propan-2-ylindol-3-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135674563
2-tert-butyl-6-[(3-methyl-1-benzothiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861813
2-methyl-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135867243
2-methyl-7-[(2-prop-2-enoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135674541
7-[(2-chloro-6-methylphenyl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864323
2-methyl-7-[(2,3,4-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135920309
6-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861829
7-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865381
2,7-dibenzyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137286146

Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135866403) is 7-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is Cc1nc2c(c(=O)[nH]1)CCN(Cc1sc3ccccc3c1Br)C2.
What is the InChIKey of 7-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is SGUJYDLCYJUDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3OS/c1-10-19-13-8-21(7-6-11(13)17(22)20-10)9-15-16(18)12-4-2-3-5-14(12)23-15/h2-5H,6-9H2,1H3,(H,19,20,22).
What are the key properties of 7-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 390.31 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135866403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).