4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)azepan-1-yl]methanone

C20H23N5OS — CID 162660359

IUPAC4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)azepan-1-yl]methanone
SMILESO=C(c1cc2c(s1)CCCC2)N1CCCCC(c2ccnc3ncnn23)C1
InChIInChI=1S/C20H23N5OS/c26-19(18-11-14-5-1-2-7-17(14)27-18)24-10-4-3-6-15(12-24)16-8-9-21-20-22-13-23-25(16)20/h8-9,11,13,15H,1-7,10,12H2
InChIKeyAQNSWPDLHVQTBY-UHFFFAOYSA-N
MW381.51 g/mol
LogP3.47
Rot. Bonds2

About 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)azepan-1-yl]methanone

4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)azepan-1-yl]methanone (PubChem CID 162660359) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)azepan-1-yl]methanone.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)azepan-1-yl]methanone
PubChem CID162660359
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC Name4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)azepan-1-yl]methanone
SMILESO=C(c1cc2c(s1)CCCC2)N1CCCCC(c2ccnc3ncnn23)C1
InChIInChI=1S/C20H23N5OS/c26-19(18-11-14-5-1-2-7-17(14)27-18)24-10-4-3-6-15(12-24)16-8-9-21-20-22-13-23-25(16)20/h8-9,11,13,15H,1-7,10,12H2
InChIKeyAQNSWPDLHVQTBY-UHFFFAOYSA-N
XLogP3.47
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)azepan-1-yl]methanone?
The IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)azepan-1-yl]methanone (CID 162660359) is 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)azepan-1-yl]methanone.
What is the SMILES notation for 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)azepan-1-yl]methanone?
The canonical SMILES for 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)azepan-1-yl]methanone is O=C(c1cc2c(s1)CCCC2)N1CCCCC(c2ccnc3ncnn23)C1.
What is the InChIKey of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)azepan-1-yl]methanone?
The InChIKey is AQNSWPDLHVQTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c26-19(18-11-14-5-1-2-7-17(14)27-18)24-10-4-3-6-15(12-24)16-8-9-21-20-22-13-23-25(16)20/h8-9,11,13,15H,1-7,10,12H2.
What are the key properties of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)azepan-1-yl]methanone?
4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)azepan-1-yl]methanone has a molecular weight of 381.51 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)azepan-1-yl]methanone is sourced from PubChem (CID 162660359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).