2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone

C19H17N5OS3 — CID 112814507

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
SMILESO=C(CSc1nc2ccccc2s1)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C19H17N5OS3/c25-16(11-27-19-22-14-3-1-2-4-15(14)28-19)23-6-8-24(9-7-23)17-13-5-10-26-18(13)21-12-20-17/h1-5,10,12H,6-9,11H2
InChIKeyANKIPLLOZWWWGY-UHFFFAOYSA-N
MW427.58 g/mol
LogP3.74
Rot. Bonds4

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone

2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone (PubChem CID 112814507) has the molecular formula C19H17N5OS3 and a molecular weight of 427.58 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
PubChem CID112814507
Molecular FormulaC19H17N5OS3
Molecular Weight427.58 g/mol
Exact Mass427.06
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
SMILESO=C(CSc1nc2ccccc2s1)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C19H17N5OS3/c25-16(11-27-19-22-14-3-1-2-4-15(14)28-19)23-6-8-24(9-7-23)17-13-5-10-26-18(13)21-12-20-17/h1-5,10,12H,6-9,11H2
InChIKeyANKIPLLOZWWWGY-UHFFFAOYSA-N
XLogP3.74
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.58
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 112814506
2-(2-chlorophenyl)sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 112814510
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 1284776
4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 155942506
2-(4-methoxyphenyl)sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 112814543
bis(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 174973437
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-pyridazin-3-ylpiperazin-1-yl)ethanone
CID 121060359
2-[2-(phenoxymethyl)benzimidazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 112813450
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone
CID 90603326
1-(4-phenylphenyl)-4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)butane-1,4-dione
CID 112814562
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9371504
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one
CID 112813406

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone (CID 112814507) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone is O=C(CSc1nc2ccccc2s1)N1CCN(c2ncnc3sccc23)CC1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone?
The InChIKey is ANKIPLLOZWWWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5OS3/c25-16(11-27-19-22-14-3-1-2-4-15(14)28-19)23-6-8-24(9-7-23)17-13-5-10-26-18(13)21-12-20-17/h1-5,10,12H,6-9,11H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone has a molecular weight of 427.58 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 112814507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).