4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine

C24H28N4OS — CID 2461175

IUPAC4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
SMILESc1ccc2c(c1)CCN(c1nc(CN3CCOCC3)nc3sc4c(c13)CCCC4)C2
InChIInChI=1S/C24H28N4OS/c1-2-6-18-15-28(10-9-17(18)5-1)23-22-19-7-3-4-8-20(19)30-24(22)26-21(25-23)16-27-11-13-29-14-12-27/h1-2,5-6H,3-4,7-16H2
InChIKeyXROPFIKLZVJTQQ-UHFFFAOYSA-N
MW420.58 g/mol
LogP3.96
Rot. Bonds3

About 4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine

4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine (PubChem CID 2461175) has the molecular formula C24H28N4OS and a molecular weight of 420.58 g/mol. Its IUPAC name is 4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
PubChem CID2461175
Molecular FormulaC24H28N4OS
Molecular Weight420.58 g/mol
Exact Mass420.20
IUPAC Name4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
SMILESc1ccc2c(c1)CCN(c1nc(CN3CCOCC3)nc3sc4c(c13)CCCC4)C2
InChIInChI=1S/C24H28N4OS/c1-2-6-18-15-28(10-9-17(18)5-1)23-22-19-7-3-4-8-20(19)30-24(22)26-21(25-23)16-27-11-13-29-14-12-27/h1-2,5-6H,3-4,7-16H2
InChIKeyXROPFIKLZVJTQQ-UHFFFAOYSA-N
XLogP3.96
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine?
The IUPAC name of 4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine (CID 2461175) is 4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine.
What is the SMILES notation for 4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine?
The canonical SMILES for 4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine is c1ccc2c(c1)CCN(c1nc(CN3CCOCC3)nc3sc4c(c13)CCCC4)C2.
What is the InChIKey of 4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine?
The InChIKey is XROPFIKLZVJTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4OS/c1-2-6-18-15-28(10-9-17(18)5-1)23-22-19-7-3-4-8-20(19)30-24(22)26-21(25-23)16-27-11-13-29-14-12-27/h1-2,5-6H,3-4,7-16H2.
What are the key properties of 4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine?
4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine has a molecular weight of 420.58 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine is sourced from PubChem (CID 2461175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).