2-[1-(3-bromothieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine

C14H13BrN4S3 — CID 23293969

IUPAC2-[1-(3-bromothieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine
SMILESCSc1cc(N)nc(SC(C)c2cc3c(Br)csc3cn2)n1
InChIInChI=1S/C14H13BrN4S3/c1-7(22-14-18-12(16)4-13(19-14)20-2)10-3-8-9(15)6-21-11(8)5-17-10/h3-7H,1-2H3,(H2,16,18,19)
InChIKeyKRWKSUBOPGVEOT-UHFFFAOYSA-N
MW413.39 g/mol
LogP5.01
Rot. Bonds4

About 2-[1-(3-bromothieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine

2-[1-(3-bromothieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine (PubChem CID 23293969) has the molecular formula C14H13BrN4S3 and a molecular weight of 413.39 g/mol. Its IUPAC name is 2-[1-(3-bromothieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-(3-bromothieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine
PubChem CID23293969
Molecular FormulaC14H13BrN4S3
Molecular Weight413.39 g/mol
Exact Mass411.95
IUPAC Name2-[1-(3-bromothieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine
SMILESCSc1cc(N)nc(SC(C)c2cc3c(Br)csc3cn2)n1
InChIInChI=1S/C14H13BrN4S3/c1-7(22-14-18-12(16)4-13(19-14)20-2)10-3-8-9(15)6-21-11(8)5-17-10/h3-7H,1-2H3,(H2,16,18,19)
InChIKeyKRWKSUBOPGVEOT-UHFFFAOYSA-N
XLogP5.01
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.39
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromothieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 2-[1-(3-bromothieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine (CID 23293969) is 2-[1-(3-bromothieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 2-[1-(3-bromothieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 2-[1-(3-bromothieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine is CSc1cc(N)nc(SC(C)c2cc3c(Br)csc3cn2)n1.
What is the InChIKey of 2-[1-(3-bromothieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine?
The InChIKey is KRWKSUBOPGVEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4S3/c1-7(22-14-18-12(16)4-13(19-14)20-2)10-3-8-9(15)6-21-11(8)5-17-10/h3-7H,1-2H3,(H2,16,18,19).
What are the key properties of 2-[1-(3-bromothieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine?
2-[1-(3-bromothieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine has a molecular weight of 413.39 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromothieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 23293969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).