4-[3-(4-methoxyphenyl)-2-methylpropoxy]-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C26H27N3O2S — CID 123888470

IUPAC4-[3-(4-methoxyphenyl)-2-methylpropoxy]-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCOc1ccc(CC(C)COc2nc(-c3ccncc3)nc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C26H27N3O2S/c1-17(15-18-7-9-20(30-2)10-8-18)16-31-25-23-21-5-3-4-6-22(21)32-26(23)29-24(28-25)19-11-13-27-14-12-19/h7-14,17H,3-6,15-16H2,1-2H3
InChIKeyIKFKAPLEZOAAKZ-UHFFFAOYSA-N
MW445.59 g/mol
LogP5.90
Rot. Bonds7

About 4-[3-(4-methoxyphenyl)-2-methylpropoxy]-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

4-[3-(4-methoxyphenyl)-2-methylpropoxy]-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 123888470) has the molecular formula C26H27N3O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is 4-[3-(4-methoxyphenyl)-2-methylpropoxy]-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[3-(4-methoxyphenyl)-2-methylpropoxy]-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID123888470
Molecular FormulaC26H27N3O2S
Molecular Weight445.59 g/mol
Exact Mass445.18
IUPAC Name4-[3-(4-methoxyphenyl)-2-methylpropoxy]-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCOc1ccc(CC(C)COc2nc(-c3ccncc3)nc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C26H27N3O2S/c1-17(15-18-7-9-20(30-2)10-8-18)16-31-25-23-21-5-3-4-6-22(21)32-26(23)29-24(28-25)19-11-13-27-14-12-19/h7-14,17H,3-6,15-16H2,1-2H3
InChIKeyIKFKAPLEZOAAKZ-UHFFFAOYSA-N
XLogP5.90
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-fluorophenyl)-3-[(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]propan-2-amine
CID 138522763
10-(4-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 61026330
12-(3,5-dimethoxyphenoxy)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 9196176
2-[[2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]-N-(3-methylsulfanylphenyl)acetamide
CID 22426793
N-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 134152595
N',N'-dimethyl-N-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine
CID 71576122
N-[(2R)-3-(1H-indol-3-yl)-2-methylpropyl]-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 71576125
1-(4-methoxyphenyl)-2-[(2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
CID 3166935
4-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)morpholine
CID 155807821
2-(3-methoxyphenyl)-3-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 15991821
N-(4-ethylphenyl)-2-[[2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 3137200
4-[2-(4-methoxyphenoxy)ethylsulfanyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 4011999

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methoxyphenyl)-2-methylpropoxy]-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-[3-(4-methoxyphenyl)-2-methylpropoxy]-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 123888470) is 4-[3-(4-methoxyphenyl)-2-methylpropoxy]-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[3-(4-methoxyphenyl)-2-methylpropoxy]-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[3-(4-methoxyphenyl)-2-methylpropoxy]-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is COc1ccc(CC(C)COc2nc(-c3ccncc3)nc3sc4c(c23)CCCC4)cc1.
What is the InChIKey of 4-[3-(4-methoxyphenyl)-2-methylpropoxy]-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is IKFKAPLEZOAAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S/c1-17(15-18-7-9-20(30-2)10-8-18)16-31-25-23-21-5-3-4-6-22(21)32-26(23)29-24(28-25)19-11-13-27-14-12-19/h7-14,17H,3-6,15-16H2,1-2H3.
What are the key properties of 4-[3-(4-methoxyphenyl)-2-methylpropoxy]-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-[3-(4-methoxyphenyl)-2-methylpropoxy]-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 445.59 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methoxyphenyl)-2-methylpropoxy]-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 123888470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).