4-[(3-bromophenyl)methylsulfanyl]-2,5,6-trimethylthieno[2,3-d]pyrimidine

C16H15BrN2S2 — CID 7362769

IUPAC4-[(3-bromophenyl)methylsulfanyl]-2,5,6-trimethylthieno[2,3-d]pyrimidine
SMILESCc1nc(SCc2cccc(Br)c2)c2c(C)c(C)sc2n1
InChIInChI=1S/C16H15BrN2S2/c1-9-10(2)21-16-14(9)15(18-11(3)19-16)20-8-12-5-4-6-13(17)7-12/h4-7H,8H2,1-3H3
InChIKeyNTNGZWQMPALKMA-UHFFFAOYSA-N
MW379.35 g/mol
LogP5.67
Rot. Bonds3

About 4-[(3-bromophenyl)methylsulfanyl]-2,5,6-trimethylthieno[2,3-d]pyrimidine

4-[(3-bromophenyl)methylsulfanyl]-2,5,6-trimethylthieno[2,3-d]pyrimidine (PubChem CID 7362769) has the molecular formula C16H15BrN2S2 and a molecular weight of 379.35 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methylsulfanyl]-2,5,6-trimethylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(3-bromophenyl)methylsulfanyl]-2,5,6-trimethylthieno[2,3-d]pyrimidine
PubChem CID7362769
Molecular FormulaC16H15BrN2S2
Molecular Weight379.35 g/mol
Exact Mass377.99
IUPAC Name4-[(3-bromophenyl)methylsulfanyl]-2,5,6-trimethylthieno[2,3-d]pyrimidine
SMILESCc1nc(SCc2cccc(Br)c2)c2c(C)c(C)sc2n1
InChIInChI=1S/C16H15BrN2S2/c1-9-10(2)21-16-14(9)15(18-11(3)19-16)20-8-12-5-4-6-13(17)7-12/h4-7H,8H2,1-3H3
InChIKeyNTNGZWQMPALKMA-UHFFFAOYSA-N
XLogP5.67
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.35
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-bromophenyl)methylsulfanyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575625
4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzamide
CID 17467447
2,5,6-trimethyl-4-(quinolin-8-ylmethylsulfanyl)thieno[2,3-d]pyrimidine
CID 24577230
4-(3-bromopropylsulfanyl)-2,5,6-trimethylthieno[2,3-d]pyrimidine
CID 82027844
N-[(3-fluorophenyl)methyl]-N-methyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7680634
1-phenyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanol
CID 42887380
2-phenyl-N-[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]acetamide
CID 16567188
5-phenyl-2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-oxazole
CID 2563242
N-(3-acetylphenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 4822103
N-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7680672
1-(2,5-difluorophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 8952020
3-thiophen-3-yl-5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 8952313

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)methylsulfanyl]-2,5,6-trimethylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-[(3-bromophenyl)methylsulfanyl]-2,5,6-trimethylthieno[2,3-d]pyrimidine (CID 7362769) is 4-[(3-bromophenyl)methylsulfanyl]-2,5,6-trimethylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[(3-bromophenyl)methylsulfanyl]-2,5,6-trimethylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[(3-bromophenyl)methylsulfanyl]-2,5,6-trimethylthieno[2,3-d]pyrimidine is Cc1nc(SCc2cccc(Br)c2)c2c(C)c(C)sc2n1.
What is the InChIKey of 4-[(3-bromophenyl)methylsulfanyl]-2,5,6-trimethylthieno[2,3-d]pyrimidine?
The InChIKey is NTNGZWQMPALKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2S2/c1-9-10(2)21-16-14(9)15(18-11(3)19-16)20-8-12-5-4-6-13(17)7-12/h4-7H,8H2,1-3H3.
What are the key properties of 4-[(3-bromophenyl)methylsulfanyl]-2,5,6-trimethylthieno[2,3-d]pyrimidine?
4-[(3-bromophenyl)methylsulfanyl]-2,5,6-trimethylthieno[2,3-d]pyrimidine has a molecular weight of 379.35 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)methylsulfanyl]-2,5,6-trimethylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 7362769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).