2-ethyl-4-(2-methylquinolin-8-yl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C22H21N3OS — CID 1277345

IUPAC2-ethyl-4-(2-methylquinolin-8-yl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCCc1nc(Oc2cccc3ccc(C)nc23)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C22H21N3OS/c1-3-18-24-21(19-15-8-4-5-10-17(15)27-22(19)25-18)26-16-9-6-7-14-12-11-13(2)23-20(14)16/h6-7,9,11-12H,3-5,8,10H2,1-2H3
InChIKeyCPKZFYBDZLLLAP-UHFFFAOYSA-N
MW375.50 g/mol
LogP5.78
Rot. Bonds3

About 2-ethyl-4-(2-methylquinolin-8-yl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

2-ethyl-4-(2-methylquinolin-8-yl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 1277345) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is 2-ethyl-4-(2-methylquinolin-8-yl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-ethyl-4-(2-methylquinolin-8-yl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID1277345
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC Name2-ethyl-4-(2-methylquinolin-8-yl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCCc1nc(Oc2cccc3ccc(C)nc23)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C22H21N3OS/c1-3-18-24-21(19-15-8-4-5-10-17(15)27-22(19)25-18)26-16-9-6-7-14-12-11-13(2)23-20(14)16/h6-7,9,11-12H,3-5,8,10H2,1-2H3
InChIKeyCPKZFYBDZLLLAP-UHFFFAOYSA-N
XLogP5.78
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.50
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(2-methylquinolin-8-yl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-ethyl-4-(2-methylquinolin-8-yl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 1277345) is 2-ethyl-4-(2-methylquinolin-8-yl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-ethyl-4-(2-methylquinolin-8-yl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-ethyl-4-(2-methylquinolin-8-yl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is CCc1nc(Oc2cccc3ccc(C)nc23)c2c3c(sc2n1)CCCC3.
What is the InChIKey of 2-ethyl-4-(2-methylquinolin-8-yl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is CPKZFYBDZLLLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS/c1-3-18-24-21(19-15-8-4-5-10-17(15)27-22(19)25-18)26-16-9-6-7-14-12-11-13(2)23-20(14)16/h6-7,9,11-12H,3-5,8,10H2,1-2H3.
What are the key properties of 2-ethyl-4-(2-methylquinolin-8-yl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
2-ethyl-4-(2-methylquinolin-8-yl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 375.50 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(2-methylquinolin-8-yl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 1277345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).