2-[6-(4-bromophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetate

C14H8BrN2O2S2- — CID 7129590

IUPAC2-[6-(4-bromophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetate
SMILESO=C([O-])CSc1ncnc2cc(-c3ccc(Br)cc3)sc12
InChIInChI=1S/C14H9BrN2O2S2/c15-9-3-1-8(2-4-9)11-5-10-13(21-11)14(17-7-16-10)20-6-12(18)19/h1-5,7H,6H2,(H,18,19)/p-1
InChIKeyDJHPOUAVHNJDOJ-UHFFFAOYSA-M
MW380.27 g/mol
LogP2.96
Rot. Bonds4

About 2-[6-(4-bromophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetate

2-[6-(4-bromophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetate (PubChem CID 7129590) has the molecular formula C14H8BrN2O2S2- and a molecular weight of 380.27 g/mol. Its IUPAC name is 2-[6-(4-bromophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetate.

Molecular Properties

Compound Name2-[6-(4-bromophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetate
PubChem CID7129590
Molecular FormulaC14H8BrN2O2S2-
Molecular Weight380.27 g/mol
Exact Mass378.92
IUPAC Name2-[6-(4-bromophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetate
SMILESO=C([O-])CSc1ncnc2cc(-c3ccc(Br)cc3)sc12
InChIInChI=1S/C14H9BrN2O2S2/c15-9-3-1-8(2-4-9)11-5-10-13(21-11)14(17-7-16-10)20-6-12(18)19/h1-5,7H,6H2,(H,18,19)/p-1
InChIKeyDJHPOUAVHNJDOJ-UHFFFAOYSA-M
XLogP2.96
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Sgc-stk17B-1
CID 145994861
2-((6-Phenylthieno(2,3-d)pyrimidin-4-yl)sulfanyl)acetic acid
CID 725214
({6-[4-(Methylsulfanyl)phenyl]thieno[3,2-d]pyrimidin-4-yl}sulfanyl)acetic acid
CID 56675920
2-[6-(4-Cyclopropylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid
CID 146680878
2-(6-Bromo-7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetic acid
CID 117771133
2-((6-(4-Bromophenyl)thieno[3,2-d]pyrimidin-4-yl)thio)acetic acid
CID 4962846
2-([1]benzothieno[3,2-d]pyrimidin-4-ylthio)-N-(4-bromophenyl)acetamide
CID 4154281
2-[6-(4-Acetamidophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
CID 53484072
2-[6-(4-Chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
CID 56665621
2-[6-(4-Cyanophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
CID 56669079
2-[6-(4-Propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
CID 162645212
2-[6-(3-Fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
CID 162648813

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-bromophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetate?
The IUPAC name of 2-[6-(4-bromophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetate (CID 7129590) is 2-[6-(4-bromophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetate.
What is the SMILES notation for 2-[6-(4-bromophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetate?
The canonical SMILES for 2-[6-(4-bromophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetate is O=C([O-])CSc1ncnc2cc(-c3ccc(Br)cc3)sc12.
What is the InChIKey of 2-[6-(4-bromophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetate?
The InChIKey is DJHPOUAVHNJDOJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H9BrN2O2S2/c15-9-3-1-8(2-4-9)11-5-10-13(21-11)14(17-7-16-10)20-6-12(18)19/h1-5,7H,6H2,(H,18,19)/p-1.
What are the key properties of 2-[6-(4-bromophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetate?
2-[6-(4-bromophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetate has a molecular weight of 380.27 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-bromophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetate is sourced from PubChem (CID 7129590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).