4-[(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-methylamino]phenol

C17H16ClN3OS — CID 82065580

IUPAC4-[(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-methylamino]phenol
SMILESCN(c1ccc(O)cc1)c1nc(Cl)nc2sc3c(c12)CCCC3
InChIInChI=1S/C17H16ClN3OS/c1-21(10-6-8-11(22)9-7-10)15-14-12-4-2-3-5-13(12)23-16(14)20-17(18)19-15/h6-9,22H,2-5H2,1H3
InChIKeyRUISQADYCNWDKL-UHFFFAOYSA-N
MW345.86 g/mol
LogP4.70
Rot. Bonds2

About 4-[(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-methylamino]phenol

4-[(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-methylamino]phenol (PubChem CID 82065580) has the molecular formula C17H16ClN3OS and a molecular weight of 345.86 g/mol. Its IUPAC name is 4-[(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-methylamino]phenol.

Molecular Properties

Compound Name4-[(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-methylamino]phenol
PubChem CID82065580
Molecular FormulaC17H16ClN3OS
Molecular Weight345.86 g/mol
Exact Mass345.07
IUPAC Name4-[(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-methylamino]phenol
SMILESCN(c1ccc(O)cc1)c1nc(Cl)nc2sc3c(c12)CCCC3
InChIInChI=1S/C17H16ClN3OS/c1-21(10-6-8-11(22)9-7-10)15-14-12-4-2-3-5-13(12)23-16(14)20-17(18)19-15/h6-9,22H,2-5H2,1H3
InChIKeyRUISQADYCNWDKL-UHFFFAOYSA-N
XLogP4.70
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.86
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-methylamino]phenol with MolForge

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Related Compounds

2-chloro-N-cyclohexyl-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 82065570
4-[(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-3-methylphenol
CID 82065936
5-chloro-N-(2-methylphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 82066158
2-chloro-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 82066236
10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 13289819
3-[(10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]phenol
CID 93214043
2-chloro-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 82065569
1-[methyl-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol
CID 133274760
1-methyl-1-(2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine
CID 50896409
N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 4112641
(4-chloro-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)methanol
CID 66603517
2-chloro-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 82066231

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-methylamino]phenol?
The IUPAC name of 4-[(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-methylamino]phenol (CID 82065580) is 4-[(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-methylamino]phenol.
What is the SMILES notation for 4-[(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-methylamino]phenol?
The canonical SMILES for 4-[(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-methylamino]phenol is CN(c1ccc(O)cc1)c1nc(Cl)nc2sc3c(c12)CCCC3.
What is the InChIKey of 4-[(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-methylamino]phenol?
The InChIKey is RUISQADYCNWDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3OS/c1-21(10-6-8-11(22)9-7-10)15-14-12-4-2-3-5-13(12)23-16(14)20-17(18)19-15/h6-9,22H,2-5H2,1H3.
What are the key properties of 4-[(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-methylamino]phenol?
4-[(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-methylamino]phenol has a molecular weight of 345.86 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-methylamino]phenol is sourced from PubChem (CID 82065580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).