4-chloro-6-propyl-[1]benzothiolo[2,3-d]pyrimidine;4-morpholin-4-ylcyclohexan-1-ol;4-[4-[(6-propyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]cyclohexyl]morpholine

C46H59ClN6O4S2 — CID 160885656

IUPAC4-chloro-6-propyl-[1]benzothiolo[2,3-d]pyrimidine;4-morpholin-4-ylcyclohexan-1-ol;4-[4-[(6-propyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]cyclohexyl]morpholine
SMILESCCCc1ccc2sc3ncnc(Cl)c3c2c1.CCCc1ccc2sc3ncnc(OC4CCC(N5CCOCC5)CC4)c3c2c1.OC1CCC(N2CCOCC2)CC1
InChIInChI=1S/C23H29N3O2S.C13H11ClN2S.C10H19NO2/c1-2-3-16-4-9-20-19(14-16)21-22(24-15-25-23(21)29-20)28-18-7-5-17(6-8-18)26-10-12-27-13-11-26;1-2-3-8-4-5-10-9(6-8)11-12(14)15-7-16-13(11)17-10;12-10-3-1-9(2-4-10)11-5-7-13-8-6-11/h4,9,14-15,17-18H,2-3,5-8,10-13H2,1H3;4-7H,2-3H2,1H3;9-10,12H,1-8H2
InChIKeySNPDCNIIGIYWLE-UHFFFAOYSA-N
MW859.60 g/mol
LogP9.89
Rot. Bonds8

About 4-chloro-6-propyl-[1]benzothiolo[2,3-d]pyrimidine;4-morpholin-4-ylcyclohexan-1-ol;4-[4-[(6-propyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]cyclohexyl]morpholine

4-chloro-6-propyl-[1]benzothiolo[2,3-d]pyrimidine;4-morpholin-4-ylcyclohexan-1-ol;4-[4-[(6-propyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]cyclohexyl]morpholine (PubChem CID 160885656) has the molecular formula C46H59ClN6O4S2 and a molecular weight of 859.60 g/mol. Its IUPAC name is 4-chloro-6-propyl-[1]benzothiolo[2,3-d]pyrimidine;4-morpholin-4-ylcyclohexan-1-ol;4-[4-[(6-propyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]cyclohexyl]morpholine.

Molecular Properties

Compound Name4-chloro-6-propyl-[1]benzothiolo[2,3-d]pyrimidine;4-morpholin-4-ylcyclohexan-1-ol;4-[4-[(6-propyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]cyclohexyl]morpholine
PubChem CID160885656
Molecular FormulaC46H59ClN6O4S2
Molecular Weight859.60 g/mol
Exact Mass858.37
IUPAC Name4-chloro-6-propyl-[1]benzothiolo[2,3-d]pyrimidine;4-morpholin-4-ylcyclohexan-1-ol;4-[4-[(6-propyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]cyclohexyl]morpholine
SMILESCCCc1ccc2sc3ncnc(Cl)c3c2c1.CCCc1ccc2sc3ncnc(OC4CCC(N5CCOCC5)CC4)c3c2c1.OC1CCC(N2CCOCC2)CC1
InChIInChI=1S/C23H29N3O2S.C13H11ClN2S.C10H19NO2/c1-2-3-16-4-9-20-19(14-16)21-22(24-15-25-23(21)29-20)28-18-7-5-17(6-8-18)26-10-12-27-13-11-26;1-2-3-8-4-5-10-9(6-8)11-12(14)15-7-16-13(11)17-10;12-10-3-1-9(2-4-10)11-5-7-13-8-6-11/h4,9,14-15,17-18H,2-3,5-8,10-13H2,1H3;4-7H,2-3H2,1H3;9-10,12H,1-8H2
InChIKeySNPDCNIIGIYWLE-UHFFFAOYSA-N
XLogP9.89
TPSA105.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.60
LogP ≤ 59.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 4-chloro-6-propyl-[1]benzothiolo[2,3-d]pyrimidine;4-morpholin-4-ylcyclohexan-1-ol;4-[4-[(6-propyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]cyclohexyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-propyl-[1]benzothiolo[2,3-d]pyrimidine;4-morpholin-4-ylcyclohexan-1-ol;4-[4-[(6-propyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]cyclohexyl]morpholine?
The IUPAC name of 4-chloro-6-propyl-[1]benzothiolo[2,3-d]pyrimidine;4-morpholin-4-ylcyclohexan-1-ol;4-[4-[(6-propyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]cyclohexyl]morpholine (CID 160885656) is 4-chloro-6-propyl-[1]benzothiolo[2,3-d]pyrimidine;4-morpholin-4-ylcyclohexan-1-ol;4-[4-[(6-propyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]cyclohexyl]morpholine.
What is the SMILES notation for 4-chloro-6-propyl-[1]benzothiolo[2,3-d]pyrimidine;4-morpholin-4-ylcyclohexan-1-ol;4-[4-[(6-propyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]cyclohexyl]morpholine?
The canonical SMILES for 4-chloro-6-propyl-[1]benzothiolo[2,3-d]pyrimidine;4-morpholin-4-ylcyclohexan-1-ol;4-[4-[(6-propyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]cyclohexyl]morpholine is CCCc1ccc2sc3ncnc(Cl)c3c2c1.CCCc1ccc2sc3ncnc(OC4CCC(N5CCOCC5)CC4)c3c2c1.OC1CCC(N2CCOCC2)CC1.
What is the InChIKey of 4-chloro-6-propyl-[1]benzothiolo[2,3-d]pyrimidine;4-morpholin-4-ylcyclohexan-1-ol;4-[4-[(6-propyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]cyclohexyl]morpholine?
The InChIKey is SNPDCNIIGIYWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S.C13H11ClN2S.C10H19NO2/c1-2-3-16-4-9-20-19(14-16)21-22(24-15-25-23(21)29-20)28-18-7-5-17(6-8-18)26-10-12-27-13-11-26;1-2-3-8-4-5-10-9(6-8)11-12(14)15-7-16-13(11)17-10;12-10-3-1-9(2-4-10)11-5-7-13-8-6-11/h4,9,14-15,17-18H,2-3,5-8,10-13H2,1H3;4-7H,2-3H2,1H3;9-10,12H,1-8H2.
What are the key properties of 4-chloro-6-propyl-[1]benzothiolo[2,3-d]pyrimidine;4-morpholin-4-ylcyclohexan-1-ol;4-[4-[(6-propyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]cyclohexyl]morpholine?
4-chloro-6-propyl-[1]benzothiolo[2,3-d]pyrimidine;4-morpholin-4-ylcyclohexan-1-ol;4-[4-[(6-propyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]cyclohexyl]morpholine has a molecular weight of 859.60 g/mol, XLogP of 9.89, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-propyl-[1]benzothiolo[2,3-d]pyrimidine;4-morpholin-4-ylcyclohexan-1-ol;4-[4-[(6-propyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]cyclohexyl]morpholine is sourced from PubChem (CID 160885656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).