4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine

C22H19N3S — CID 985267

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine
SMILESCc1ccc(-c2csc3ncnc(N4CCc5ccccc5C4)c23)cc1
InChIInChI=1S/C22H19N3S/c1-15-6-8-17(9-7-15)19-13-26-22-20(19)21(23-14-24-22)25-11-10-16-4-2-3-5-18(16)12-25/h2-9,13-14H,10-12H2,1H3
InChIKeyMKOUIFABTMMXAX-UHFFFAOYSA-N
MW357.48 g/mol
LogP5.23
Rot. Bonds2

About 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine

4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine (PubChem CID 985267) has the molecular formula C22H19N3S and a molecular weight of 357.48 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine
PubChem CID985267
Molecular FormulaC22H19N3S
Molecular Weight357.48 g/mol
Exact Mass357.13
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine
SMILESCc1ccc(-c2csc3ncnc(N4CCc5ccccc5C4)c23)cc1
InChIInChI=1S/C22H19N3S/c1-15-6-8-17(9-7-15)19-13-26-22-20(19)21(23-14-24-22)25-11-10-16-4-2-3-5-18(16)12-25/h2-9,13-14H,10-12H2,1H3
InChIKeyMKOUIFABTMMXAX-UHFFFAOYSA-N
XLogP5.23
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.48
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine (CID 985267) is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine is Cc1ccc(-c2csc3ncnc(N4CCc5ccccc5C4)c23)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine?
The InChIKey is MKOUIFABTMMXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3S/c1-15-6-8-17(9-7-15)19-13-26-22-20(19)21(23-14-24-22)25-11-10-16-4-2-3-5-18(16)12-25/h2-9,13-14H,10-12H2,1H3.
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine?
4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine has a molecular weight of 357.48 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 985267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).