2-[(4-phenyl-10,18-dioxa-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaen-6-yl)sulfanyl]ethanol

C22H18N2O3S — CID 139219121

IUPAC2-[(4-phenyl-10,18-dioxa-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaen-6-yl)sulfanyl]ethanol
SMILESOCCSc1nc(-c2ccccc2)nc2c1CCOc1c-2oc2ccccc12
InChIInChI=1S/C22H18N2O3S/c25-11-13-28-22-16-10-12-26-19-15-8-4-5-9-17(15)27-20(19)18(16)23-21(24-22)14-6-2-1-3-7-14/h1-9,25H,10-13H2
InChIKeyCSAHIYOAZOQLBV-UHFFFAOYSA-N
MW390.46 g/mol
LogP4.58
Rot. Bonds4

About 2-[(4-phenyl-10,18-dioxa-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaen-6-yl)sulfanyl]ethanol

2-[(4-phenyl-10,18-dioxa-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaen-6-yl)sulfanyl]ethanol (PubChem CID 139219121) has the molecular formula C22H18N2O3S and a molecular weight of 390.46 g/mol. Its IUPAC name is 2-[(4-phenyl-10,18-dioxa-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaen-6-yl)sulfanyl]ethanol.

Molecular Properties

Compound Name2-[(4-phenyl-10,18-dioxa-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaen-6-yl)sulfanyl]ethanol
PubChem CID139219121
Molecular FormulaC22H18N2O3S
Molecular Weight390.46 g/mol
Exact Mass390.10
IUPAC Name2-[(4-phenyl-10,18-dioxa-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaen-6-yl)sulfanyl]ethanol
SMILESOCCSc1nc(-c2ccccc2)nc2c1CCOc1c-2oc2ccccc12
InChIInChI=1S/C22H18N2O3S/c25-11-13-28-22-16-10-12-26-19-15-8-4-5-9-17(15)27-20(19)18(16)23-21(24-22)14-6-2-1-3-7-14/h1-9,25H,10-13H2
InChIKeyCSAHIYOAZOQLBV-UHFFFAOYSA-N
XLogP4.58
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4-phenyl-10,18-dioxa-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaen-6-yl)sulfanyl]ethanol with MolForge

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Related Compounds

2-[(4-phenyl-10,18-dioxa-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaen-6-yl)amino]ethanol
CID 139218380
6-chloro-4-phenyl-10,18-dioxa-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaene
CID 86298634
6-chloro-4-ethyl-10,18-dioxa-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaene
CID 139218359
4-naphtho[1,2-b][1]benzofuran-2-yl-2-[4-(4-phenylphenyl)phenyl]quinazoline
CID 155326645
2-phenyl-4-[4-[4-[4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489508
4-phenyl-2-[4-[4-[4-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489670
2-phenyl-4-[4-[4-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489550
4-(3-phenylphenyl)-2-[4-[4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489637
2-(4-phenylphenyl)-4-[3-[3-[3-[3-[2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489746
2,4-diphenyl-6-[3-(4-phenyldibenzofuran-1-yl)phenyl]-1,3,5-triazine
CID 130289437
2,4-diphenyl-6-(2-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 166742294
2-dibenzofuran-2-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 176617028

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenyl-10,18-dioxa-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaen-6-yl)sulfanyl]ethanol?
The IUPAC name of 2-[(4-phenyl-10,18-dioxa-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaen-6-yl)sulfanyl]ethanol (CID 139219121) is 2-[(4-phenyl-10,18-dioxa-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaen-6-yl)sulfanyl]ethanol.
What is the SMILES notation for 2-[(4-phenyl-10,18-dioxa-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaen-6-yl)sulfanyl]ethanol?
The canonical SMILES for 2-[(4-phenyl-10,18-dioxa-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaen-6-yl)sulfanyl]ethanol is OCCSc1nc(-c2ccccc2)nc2c1CCOc1c-2oc2ccccc12.
What is the InChIKey of 2-[(4-phenyl-10,18-dioxa-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaen-6-yl)sulfanyl]ethanol?
The InChIKey is CSAHIYOAZOQLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3S/c25-11-13-28-22-16-10-12-26-19-15-8-4-5-9-17(15)27-20(19)18(16)23-21(24-22)14-6-2-1-3-7-14/h1-9,25H,10-13H2.
What are the key properties of 2-[(4-phenyl-10,18-dioxa-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaen-6-yl)sulfanyl]ethanol?
2-[(4-phenyl-10,18-dioxa-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaen-6-yl)sulfanyl]ethanol has a molecular weight of 390.46 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenyl-10,18-dioxa-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaen-6-yl)sulfanyl]ethanol is sourced from PubChem (CID 139219121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).