7-methyl-4-quinolin-8-yloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C20H17N3OS — CID 3869194

IUPAC7-methyl-4-quinolin-8-yloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCC1CCc2c(sc3ncnc(Oc4cccc5cccnc45)c23)C1
InChIInChI=1S/C20H17N3OS/c1-12-7-8-14-16(10-12)25-20-17(14)19(22-11-23-20)24-15-6-2-4-13-5-3-9-21-18(13)15/h2-6,9,11-12H,7-8,10H2,1H3
InChIKeyRPDKBQLBVWLPOB-UHFFFAOYSA-N
MW347.44 g/mol
LogP5.16
Rot. Bonds2

About 7-methyl-4-quinolin-8-yloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

7-methyl-4-quinolin-8-yloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 3869194) has the molecular formula C20H17N3OS and a molecular weight of 347.44 g/mol. Its IUPAC name is 7-methyl-4-quinolin-8-yloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-methyl-4-quinolin-8-yloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID3869194
Molecular FormulaC20H17N3OS
Molecular Weight347.44 g/mol
Exact Mass347.11
IUPAC Name7-methyl-4-quinolin-8-yloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCC1CCc2c(sc3ncnc(Oc4cccc5cccnc45)c23)C1
InChIInChI=1S/C20H17N3OS/c1-12-7-8-14-16(10-12)25-20-17(14)19(22-11-23-20)24-15-6-2-4-13-5-3-9-21-18(13)15/h2-6,9,11-12H,7-8,10H2,1H3
InChIKeyRPDKBQLBVWLPOB-UHFFFAOYSA-N
XLogP5.16
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.44
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-quinolin-8-yloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 7-methyl-4-quinolin-8-yloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 3869194) is 7-methyl-4-quinolin-8-yloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-methyl-4-quinolin-8-yloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 7-methyl-4-quinolin-8-yloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is CC1CCc2c(sc3ncnc(Oc4cccc5cccnc45)c23)C1.
What is the InChIKey of 7-methyl-4-quinolin-8-yloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is RPDKBQLBVWLPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3OS/c1-12-7-8-14-16(10-12)25-20-17(14)19(22-11-23-20)24-15-6-2-4-13-5-3-9-21-18(13)15/h2-6,9,11-12H,7-8,10H2,1H3.
What are the key properties of 7-methyl-4-quinolin-8-yloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
7-methyl-4-quinolin-8-yloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 347.44 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-quinolin-8-yloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 3869194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).