2-[(6-bromoindol-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C15H10BrN3OS — CID 136928788

IUPAC2-[(6-bromoindol-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cn2ccc3ccc(Br)cc32)nc2ccsc12
InChIInChI=1S/C15H10BrN3OS/c16-10-2-1-9-3-5-19(12(9)7-10)8-13-17-11-4-6-21-14(11)15(20)18-13/h1-7H,8H2,(H,17,18,20)
InChIKeyXNJCBYTWURARBP-UHFFFAOYSA-N
MW360.24 g/mol
LogP3.75
Rot. Bonds2

About 2-[(6-bromoindol-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[(6-bromoindol-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 136928788) has the molecular formula C15H10BrN3OS and a molecular weight of 360.24 g/mol. Its IUPAC name is 2-[(6-bromoindol-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(6-bromoindol-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID136928788
Molecular FormulaC15H10BrN3OS
Molecular Weight360.24 g/mol
Exact Mass358.97
IUPAC Name2-[(6-bromoindol-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cn2ccc3ccc(Br)cc32)nc2ccsc12
InChIInChI=1S/C15H10BrN3OS/c16-10-2-1-9-3-5-19(12(9)7-10)8-13-17-11-4-6-21-14(11)15(20)18-13/h1-7H,8H2,(H,17,18,20)
InChIKeyXNJCBYTWURARBP-UHFFFAOYSA-N
XLogP3.75
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.24
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-bromo-2-fluorophenoxy)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136987889
2-(piperidin-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135496263
2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135869253
2-[(3-bromo-5-methylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136692928
2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 157017465
2-[(3-methyl-4-oxopiperidin-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136997126
2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135625070
2-[6-(3-bromo-5-chlorophenyl)hexyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 160547415
2-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 137175374
2-(ethylaminomethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135967980
4-[(6-bromoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 62047233
2-[[(3R)-3-methylpiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135869251

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromoindol-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(6-bromoindol-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 136928788) is 2-[(6-bromoindol-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(6-bromoindol-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(6-bromoindol-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(Cn2ccc3ccc(Br)cc32)nc2ccsc12.
What is the InChIKey of 2-[(6-bromoindol-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is XNJCBYTWURARBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN3OS/c16-10-2-1-9-3-5-19(12(9)7-10)8-13-17-11-4-6-21-14(11)15(20)18-13/h1-7H,8H2,(H,17,18,20).
What are the key properties of 2-[(6-bromoindol-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[(6-bromoindol-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 360.24 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromoindol-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136928788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).