2-[2-hydroxyethyl-(2-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethanol

C18H27N5O2S — CID 13289856

IUPAC2-[2-hydroxyethyl-(2-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethanol
SMILESOCCN(CCO)c1nc(N2CCNCC2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C18H27N5O2S/c24-11-9-22(10-12-25)16-15-13-3-1-2-4-14(13)26-17(15)21-18(20-16)23-7-5-19-6-8-23/h19,24-25H,1-12H2
InChIKeyAUQIEHVNWWUQBS-UHFFFAOYSA-N
MW377.51 g/mol
LogP0.77
Rot. Bonds6

About 2-[2-hydroxyethyl-(2-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethanol

2-[2-hydroxyethyl-(2-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethanol (PubChem CID 13289856) has the molecular formula C18H27N5O2S and a molecular weight of 377.51 g/mol. Its IUPAC name is 2-[2-hydroxyethyl-(2-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethanol.

Molecular Properties

Compound Name2-[2-hydroxyethyl-(2-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethanol
PubChem CID13289856
Molecular FormulaC18H27N5O2S
Molecular Weight377.51 g/mol
Exact Mass377.19
IUPAC Name2-[2-hydroxyethyl-(2-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethanol
SMILESOCCN(CCO)c1nc(N2CCNCC2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C18H27N5O2S/c24-11-9-22(10-12-25)16-15-13-3-1-2-4-14(13)26-17(15)21-18(20-16)23-7-5-19-6-8-23/h19,24-25H,1-12H2
InChIKeyAUQIEHVNWWUQBS-UHFFFAOYSA-N
XLogP0.77
TPSA84.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[2-hydroxyethyl-(2-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethanol with MolForge

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Related Compounds

N-methyl-10-piperazin-1-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 70535843
2-[2-hydroxyethyl(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 699526
2-chloro-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 46228417
2-(3,5-dimethylpyrazol-1-yl)-N,N-diethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3536363
2-(2-phenylethyl)-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 42798829
3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanal
CID 134490965
1-[4-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)piperazin-1-yl]ethanone
CID 70536686
2-[[2-(1,4-diazepan-1-yl)-2-oxoethyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 119417069
2-[[2-(1,4-diazepan-1-yl)-2-oxoethyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride
CID 119417068
2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-ethylamino]ethanol
CID 82022314
6-ethyl-5-methyl-2-piperazin-1-ylthieno[2,3-d]pyrimidin-4-amine
CID 70536376
(4-chloro-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)methanol
CID 66603517

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyethyl-(2-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethanol?
The IUPAC name of 2-[2-hydroxyethyl-(2-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethanol (CID 13289856) is 2-[2-hydroxyethyl-(2-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethanol.
What is the SMILES notation for 2-[2-hydroxyethyl-(2-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethanol?
The canonical SMILES for 2-[2-hydroxyethyl-(2-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethanol is OCCN(CCO)c1nc(N2CCNCC2)nc2sc3c(c12)CCCC3.
What is the InChIKey of 2-[2-hydroxyethyl-(2-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethanol?
The InChIKey is AUQIEHVNWWUQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2S/c24-11-9-22(10-12-25)16-15-13-3-1-2-4-14(13)26-17(15)21-18(20-16)23-7-5-19-6-8-23/h19,24-25H,1-12H2.
What are the key properties of 2-[2-hydroxyethyl-(2-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethanol?
2-[2-hydroxyethyl-(2-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethanol has a molecular weight of 377.51 g/mol, XLogP of 0.77, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl-(2-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethanol is sourced from PubChem (CID 13289856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).