4-[(1R,2S)-1-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propyl]phenol

C19H21N3O2S — CID 9110500

IUPAC4-[(1R,2S)-1-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propyl]phenol
SMILESC[C@H](Nc1ncnc2sc3c(c12)CCCC3)[C@H](O)c1ccc(O)cc1
InChIInChI=1S/C19H21N3O2S/c1-11(17(24)12-6-8-13(23)9-7-12)22-18-16-14-4-2-3-5-15(14)25-19(16)21-10-20-18/h6-11,17,23-24H,2-5H2,1H3,(H,20,21,22)/t11-,17-/m0/s1
InChIKeyIUBNEIJNKCVNQT-GTNSWQLSSA-N
MW355.46 g/mol
LogP3.81
Rot. Bonds4

About 4-[(1R,2S)-1-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propyl]phenol

4-[(1R,2S)-1-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propyl]phenol (PubChem CID 9110500) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 4-[(1R,2S)-1-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propyl]phenol.

Molecular Properties

Compound Name4-[(1R,2S)-1-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propyl]phenol
PubChem CID9110500
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name4-[(1R,2S)-1-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propyl]phenol
SMILESC[C@H](Nc1ncnc2sc3c(c12)CCCC3)[C@H](O)c1ccc(O)cc1
InChIInChI=1S/C19H21N3O2S/c1-11(17(24)12-6-8-13(23)9-7-12)22-18-16-14-4-2-3-5-15(14)25-19(16)21-10-20-18/h6-11,17,23-24H,2-5H2,1H3,(H,20,21,22)/t11-,17-/m0/s1
InChIKeyIUBNEIJNKCVNQT-GTNSWQLSSA-N
XLogP3.81
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(1R,2R)-1-hydroxy-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propyl]phenol
CID 40939109
4-[(1S,2S)-1-hydroxy-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propyl]phenol
CID 9110496
4-[(1R,2S)-1-hydroxy-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propyl]phenol
CID 9110493
4-[(1S,2R)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-hydroxypropyl]phenol
CID 9110509
(2S,3S)-3-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butanoic acid
CID 930203
(2R)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid
CID 919487
N-[(1S)-1-phenylpropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 59322729
1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propan-2-ol
CID 2926596
3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoic acid
CID 3757637
(2S)-3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoic acid
CID 705338
N-[(2S)-pentan-2-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 7831257
2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetamide
CID 17425511

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-1-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propyl]phenol?
The IUPAC name of 4-[(1R,2S)-1-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propyl]phenol (CID 9110500) is 4-[(1R,2S)-1-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propyl]phenol.
What is the SMILES notation for 4-[(1R,2S)-1-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propyl]phenol?
The canonical SMILES for 4-[(1R,2S)-1-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propyl]phenol is C[C@H](Nc1ncnc2sc3c(c12)CCCC3)[C@H](O)c1ccc(O)cc1.
What is the InChIKey of 4-[(1R,2S)-1-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propyl]phenol?
The InChIKey is IUBNEIJNKCVNQT-GTNSWQLSSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-11(17(24)12-6-8-13(23)9-7-12)22-18-16-14-4-2-3-5-15(14)25-19(16)21-10-20-18/h6-11,17,23-24H,2-5H2,1H3,(H,20,21,22)/t11-,17-/m0/s1.
What are the key properties of 4-[(1R,2S)-1-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propyl]phenol?
4-[(1R,2S)-1-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propyl]phenol has a molecular weight of 355.46 g/mol, XLogP of 3.81, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-1-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propyl]phenol is sourced from PubChem (CID 9110500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).