(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)methanone

C15H13BrN4OS — CID 71748044

IUPAC(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)methanone
SMILESO=C(c1cc2ncc(Br)cn2n1)N1CCc2ccsc2CC1
InChIInChI=1S/C15H13BrN4OS/c16-11-8-17-14-7-12(18-20(14)9-11)15(21)19-4-1-10-3-6-22-13(10)2-5-19/h3,6-9H,1-2,4-5H2
InChIKeyOHYAXRDMSLZLIC-UHFFFAOYSA-N
MW377.27 g/mol
LogP2.79
Rot. Bonds1

About (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)methanone

(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)methanone (PubChem CID 71748044) has the molecular formula C15H13BrN4OS and a molecular weight of 377.27 g/mol. Its IUPAC name is (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)methanone.

Molecular Properties

Compound Name(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)methanone
PubChem CID71748044
Molecular FormulaC15H13BrN4OS
Molecular Weight377.27 g/mol
Exact Mass376.00
IUPAC Name(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)methanone
SMILESO=C(c1cc2ncc(Br)cn2n1)N1CCc2ccsc2CC1
InChIInChI=1S/C15H13BrN4OS/c16-11-8-17-14-7-12(18-20(14)9-11)15(21)19-4-1-10-3-6-22-13(10)2-5-19/h3,6-9H,1-2,4-5H2
InChIKeyOHYAXRDMSLZLIC-UHFFFAOYSA-N
XLogP2.79
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.27
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)methanone?
The IUPAC name of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)methanone (CID 71748044) is (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)methanone.
What is the SMILES notation for (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)methanone?
The canonical SMILES for (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)methanone is O=C(c1cc2ncc(Br)cn2n1)N1CCc2ccsc2CC1.
What is the InChIKey of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)methanone?
The InChIKey is OHYAXRDMSLZLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4OS/c16-11-8-17-14-7-12(18-20(14)9-11)15(21)19-4-1-10-3-6-22-13(10)2-5-19/h3,6-9H,1-2,4-5H2.
What are the key properties of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)methanone?
(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)methanone has a molecular weight of 377.27 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)methanone is sourced from PubChem (CID 71748044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).