4-(5-bromopyrimidin-4-yl)sulfanyl-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

C12H7BrN4O2S2 — CID 66343204

IUPAC4-(5-bromopyrimidin-4-yl)sulfanyl-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncnc(Sc3ncncc3Br)c12
InChIInChI=1S/C12H7BrN4O2S2/c1-5-7-10(20-8(5)12(18)19)16-4-17-11(7)21-9-6(13)2-14-3-15-9/h2-4H,1H3,(H,18,19)
InChIKeyGPFQDNPDUMVLRY-UHFFFAOYSA-N
MW383.25 g/mol
LogP3.40
Rot. Bonds3

About 4-(5-bromopyrimidin-4-yl)sulfanyl-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

4-(5-bromopyrimidin-4-yl)sulfanyl-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 66343204) has the molecular formula C12H7BrN4O2S2 and a molecular weight of 383.25 g/mol. Its IUPAC name is 4-(5-bromopyrimidin-4-yl)sulfanyl-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-(5-bromopyrimidin-4-yl)sulfanyl-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID66343204
Molecular FormulaC12H7BrN4O2S2
Molecular Weight383.25 g/mol
Exact Mass381.92
IUPAC Name4-(5-bromopyrimidin-4-yl)sulfanyl-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncnc(Sc3ncncc3Br)c12
InChIInChI=1S/C12H7BrN4O2S2/c1-5-7-10(20-8(5)12(18)19)16-4-17-11(7)21-9-6(13)2-14-3-15-9/h2-4H,1H3,(H,18,19)
InChIKeyGPFQDNPDUMVLRY-UHFFFAOYSA-N
XLogP3.40
TPSA88.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.25
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(methoxymethylsulfanyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 65365705
4-(1-carboxypropylsulfanyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 64668107
5-methyl-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 115942144
4-(2,3-dihydroxypropylsulfanyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 79682367
5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 82372555
2-(5-bromopyrimidin-4-yl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
CID 66342753
5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28854788
4-(4-hydroxy-N-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28854879
4-but-3-yn-2-yloxy-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 106794617
4-(2,3-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28855419
4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 95221860
4-[(3-hydroxy-2-methylpropyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 65035176

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromopyrimidin-4-yl)sulfanyl-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-(5-bromopyrimidin-4-yl)sulfanyl-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (CID 66343204) is 4-(5-bromopyrimidin-4-yl)sulfanyl-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-(5-bromopyrimidin-4-yl)sulfanyl-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-(5-bromopyrimidin-4-yl)sulfanyl-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2ncnc(Sc3ncncc3Br)c12.
What is the InChIKey of 4-(5-bromopyrimidin-4-yl)sulfanyl-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is GPFQDNPDUMVLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN4O2S2/c1-5-7-10(20-8(5)12(18)19)16-4-17-11(7)21-9-6(13)2-14-3-15-9/h2-4H,1H3,(H,18,19).
What are the key properties of 4-(5-bromopyrimidin-4-yl)sulfanyl-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
4-(5-bromopyrimidin-4-yl)sulfanyl-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 383.25 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromopyrimidin-4-yl)sulfanyl-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 66343204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).