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

C20H23N3O2S — CID 40939109

IUPAC4-[(1R,2R)-1-hydroxy-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propyl]phenol
SMILESC[C@@H]1CCc2c(sc3ncnc(N[C@H](C)C(O)c4ccc(O)cc4)c23)C1
InChIInChI=1S/C20H23N3O2S/c1-11-3-8-15-16(9-11)26-20-17(15)19(21-10-22-20)23-12(2)18(25)13-4-6-14(24)7-5-13/h4-7,10-12,18,24-25H,3,8-9H2,1-2H3,(H,21,22,23)/t11-,12-,18?/m1/s1
InChIKeyKWKNZEJEOCTRQA-FRCFAINYSA-N
MW369.49 g/mol
LogP4.06
Rot. Bonds4

About 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

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 (PubChem CID 40939109) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(1R,2R)-1-hydroxy-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propyl]phenol
PubChem CID40939109
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name4-[(1R,2R)-1-hydroxy-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propyl]phenol
SMILESC[C@@H]1CCc2c(sc3ncnc(N[C@H](C)C(O)c4ccc(O)cc4)c23)C1
InChIInChI=1S/C20H23N3O2S/c1-11-3-8-15-16(9-11)26-20-17(15)19(21-10-22-20)23-12(2)18(25)13-4-6-14(24)7-5-13/h4-7,10-12,18,24-25H,3,8-9H2,1-2H3,(H,21,22,23)/t11-,12-,18?/m1/s1
InChIKeyKWKNZEJEOCTRQA-FRCFAINYSA-N
XLogP4.06
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

4-[(1R,2S)-1-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propyl]phenol
CID 9110500
4-[(1S,2R)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-hydroxypropyl]phenol
CID 9110509
(7S)-N-[(1R)-1-(furan-2-yl)ethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 9031341
3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol
CID 2792376
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
2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol
CID 24679833
(7R)-7-methyl-N-(4-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 1190795
N-cyclododecyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44636201
(7S)-7-methyl-N-prop-2-ynyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 9251872
2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetate
CID 6928059
4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 4652798
(7R)-7-methyl-N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 40553175

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CCc2c(sc3ncnc(N[C@H](C)C(O)c4ccc(O)cc4)c23)C1.
What is the InChIKey of 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?
The InChIKey is KWKNZEJEOCTRQA-FRCFAINYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-11-3-8-15-16(9-11)26-20-17(15)19(21-10-22-20)23-12(2)18(25)13-4-6-14(24)7-5-13/h4-7,10-12,18,24-25H,3,8-9H2,1-2H3,(H,21,22,23)/t11-,12-,18?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 369.49 g/mol, XLogP of 4.06, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 40939109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).