7-bromo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-phenyl-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one

C28H17BrN6O2S2 — CID 157200783

IUPAC7-bromo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-phenyl-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccccn2)nc2c(-c3ccccc3)csc12.O=c1[nH]c(-c2ccccn2)nc2c(Br)csc12
InChIInChI=1S/C17H11N3OS.C11H6BrN3OS/c21-17-15-14(12(10-22-15)11-6-2-1-3-7-11)19-16(20-17)13-8-4-5-9-18-13;12-6-5-17-9-8(6)14-10(15-11(9)16)7-3-1-2-4-13-7/h1-10H,(H,19,20,21);1-5H,(H,14,15,16)
InChIKeyAQTRKGNNARKRGG-UHFFFAOYSA-N
MW613.52 g/mol
LogP6.52
Rot. Bonds3

About 7-bromo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-phenyl-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one

7-bromo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-phenyl-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 157200783) has the molecular formula C28H17BrN6O2S2 and a molecular weight of 613.52 g/mol. Its IUPAC name is 7-bromo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-phenyl-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-bromo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-phenyl-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID157200783
Molecular FormulaC28H17BrN6O2S2
Molecular Weight613.52 g/mol
Exact Mass612.00
IUPAC Name7-bromo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-phenyl-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccccn2)nc2c(-c3ccccc3)csc12.O=c1[nH]c(-c2ccccn2)nc2c(Br)csc12
InChIInChI=1S/C17H11N3OS.C11H6BrN3OS/c21-17-15-14(12(10-22-15)11-6-2-1-3-7-11)19-16(20-17)13-8-4-5-9-18-13;12-6-5-17-9-8(6)14-10(15-11(9)16)7-3-1-2-4-13-7/h1-10H,(H,19,20,21);1-5H,(H,14,15,16)
InChIKeyAQTRKGNNARKRGG-UHFFFAOYSA-N
XLogP6.52
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.52
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-phenyl-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-bromo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-phenyl-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one (CID 157200783) is 7-bromo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-phenyl-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-bromo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-phenyl-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-bromo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-phenyl-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(-c2ccccn2)nc2c(-c3ccccc3)csc12.O=c1[nH]c(-c2ccccn2)nc2c(Br)csc12.
What is the InChIKey of 7-bromo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-phenyl-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is AQTRKGNNARKRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3OS.C11H6BrN3OS/c21-17-15-14(12(10-22-15)11-6-2-1-3-7-11)19-16(20-17)13-8-4-5-9-18-13;12-6-5-17-9-8(6)14-10(15-11(9)16)7-3-1-2-4-13-7/h1-10H,(H,19,20,21);1-5H,(H,14,15,16).
What are the key properties of 7-bromo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-phenyl-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
7-bromo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-phenyl-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 613.52 g/mol, XLogP of 6.52, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-phenyl-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 157200783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).