4-(1-benzothiophen-2-yl)-8-fluoro-2-methyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline

C22H18FN3S — CID 68998928

IUPAC4-(1-benzothiophen-2-yl)-8-fluoro-2-methyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2c(ccc(-c3cncnc3)c2F)C(c2cc3ccccc3s2)C1
InChIInChI=1S/C22H18FN3S/c1-26-11-18(21-8-14-4-2-3-5-20(14)27-21)17-7-6-16(22(23)19(17)12-26)15-9-24-13-25-10-15/h2-10,13,18H,11-12H2,1H3
InChIKeyHSZAOHWPQRYQSU-UHFFFAOYSA-N
MW375.47 g/mol
LogP5.07
Rot. Bonds2

About 4-(1-benzothiophen-2-yl)-8-fluoro-2-methyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline

4-(1-benzothiophen-2-yl)-8-fluoro-2-methyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline (PubChem CID 68998928) has the molecular formula C22H18FN3S and a molecular weight of 375.47 g/mol. Its IUPAC name is 4-(1-benzothiophen-2-yl)-8-fluoro-2-methyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name4-(1-benzothiophen-2-yl)-8-fluoro-2-methyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline
PubChem CID68998928
Molecular FormulaC22H18FN3S
Molecular Weight375.47 g/mol
Exact Mass375.12
IUPAC Name4-(1-benzothiophen-2-yl)-8-fluoro-2-methyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2c(ccc(-c3cncnc3)c2F)C(c2cc3ccccc3s2)C1
InChIInChI=1S/C22H18FN3S/c1-26-11-18(21-8-14-4-2-3-5-20(14)27-21)17-7-6-16(22(23)19(17)12-26)15-9-24-13-25-10-15/h2-10,13,18H,11-12H2,1H3
InChIKeyHSZAOHWPQRYQSU-UHFFFAOYSA-N
XLogP5.07
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-2-yl)-8-fluoro-2-methyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 4-(1-benzothiophen-2-yl)-8-fluoro-2-methyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline (CID 68998928) is 4-(1-benzothiophen-2-yl)-8-fluoro-2-methyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 4-(1-benzothiophen-2-yl)-8-fluoro-2-methyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 4-(1-benzothiophen-2-yl)-8-fluoro-2-methyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline is CN1Cc2c(ccc(-c3cncnc3)c2F)C(c2cc3ccccc3s2)C1.
What is the InChIKey of 4-(1-benzothiophen-2-yl)-8-fluoro-2-methyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline?
The InChIKey is HSZAOHWPQRYQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3S/c1-26-11-18(21-8-14-4-2-3-5-20(14)27-21)17-7-6-16(22(23)19(17)12-26)15-9-24-13-25-10-15/h2-10,13,18H,11-12H2,1H3.
What are the key properties of 4-(1-benzothiophen-2-yl)-8-fluoro-2-methyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline?
4-(1-benzothiophen-2-yl)-8-fluoro-2-methyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline has a molecular weight of 375.47 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-2-yl)-8-fluoro-2-methyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 68998928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).