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

C22H20ClN5OS — CID 133445224

IUPAC2-(4-chlorophenyl)-2-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethanol
SMILESOCC(Nc1nc(-c2cnccn2)nc2sc3c(c12)CCCC3)c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClN5OS/c23-14-7-5-13(6-8-14)17(12-29)26-21-19-15-3-1-2-4-18(15)30-22(19)28-20(27-21)16-11-24-9-10-25-16/h5-11,17,29H,1-4,12H2,(H,26,27,28)
InChIKeyHAONLXCRUQCRPD-UHFFFAOYSA-N
MW437.96 g/mol
LogP4.83
Rot. Bonds5

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

2-(4-chlorophenyl)-2-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethanol (PubChem CID 133445224) has the molecular formula C22H20ClN5OS and a molecular weight of 437.96 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethanol.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethanol
PubChem CID133445224
Molecular FormulaC22H20ClN5OS
Molecular Weight437.96 g/mol
Exact Mass437.11
IUPAC Name2-(4-chlorophenyl)-2-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethanol
SMILESOCC(Nc1nc(-c2cnccn2)nc2sc3c(c12)CCCC3)c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClN5OS/c23-14-7-5-13(6-8-14)17(12-29)26-21-19-15-3-1-2-4-18(15)30-22(19)28-20(27-21)16-11-24-9-10-25-16/h5-11,17,29H,1-4,12H2,(H,26,27,28)
InChIKeyHAONLXCRUQCRPD-UHFFFAOYSA-N
XLogP4.83
TPSA83.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.96
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2S)-3-methyl-2-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]butanoic acid
CID 122049621
N-benzyl-2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18687033
N-ethyl-10-pyrazin-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 62189359
N-(4-methylsulfonylbutan-2-yl)-2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133386725
N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133312729
N'-tert-butyl-N-(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine
CID 133289620
N-benzhydryl-10-(4-chlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 2128513
N-(4-methylsulfanylbutyl)-2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133311451
N-[4-[2-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]acetamide
CID 133287899
N-[2-(4-methylpiperazin-1-yl)propyl]-2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133289524
(2R)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-2-(3,4,5-trifluorophenyl)ethanol
CID 99714049
2-pyrazin-2-yl-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133293701

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethanol?
The IUPAC name of 2-(4-chlorophenyl)-2-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethanol (CID 133445224) is 2-(4-chlorophenyl)-2-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethanol.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethanol?
The canonical SMILES for 2-(4-chlorophenyl)-2-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethanol is OCC(Nc1nc(-c2cnccn2)nc2sc3c(c12)CCCC3)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethanol?
The InChIKey is HAONLXCRUQCRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5OS/c23-14-7-5-13(6-8-14)17(12-29)26-21-19-15-3-1-2-4-18(15)30-22(19)28-20(27-21)16-11-24-9-10-25-16/h5-11,17,29H,1-4,12H2,(H,26,27,28).
What are the key properties of 2-(4-chlorophenyl)-2-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethanol?
2-(4-chlorophenyl)-2-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethanol has a molecular weight of 437.96 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethanol is sourced from PubChem (CID 133445224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).