5-methylsulfanyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one

C22H31N5O3S — CID 89458634

IUPAC5-methylsulfanyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one
SMILESCSc1nc2cc(n1)Nc1ccc(cc1)C(=O)NCCCOCCCCOCCCN2
InChIInChI=1S/C22H31N5O3S/c1-31-22-26-19-16-20(27-22)25-18-8-6-17(7-9-18)21(28)24-11-5-15-30-13-3-2-12-29-14-4-10-23-19/h6-9,16H,2-5,10-15H2,1H3,(H,24,28)(H2,23,25,26,27)
InChIKeyAXXUEKMCBSSRSC-UHFFFAOYSA-N
MW445.59 g/mol
LogP3.69
Rot. Bonds1

About 5-methylsulfanyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one

5-methylsulfanyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one (PubChem CID 89458634) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 g/mol. Its IUPAC name is 5-methylsulfanyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one.

Molecular Properties

Compound Name5-methylsulfanyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one
PubChem CID89458634
Molecular FormulaC22H31N5O3S
Molecular Weight445.59 g/mol
Exact Mass445.21
IUPAC Name5-methylsulfanyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one
SMILESCSc1nc2cc(n1)Nc1ccc(cc1)C(=O)NCCCOCCCCOCCCN2
InChIInChI=1S/C22H31N5O3S/c1-31-22-26-19-16-20(27-22)25-18-8-6-17(7-9-18)21(28)24-11-5-15-30-13-3-2-12-29-14-4-10-23-19/h6-9,16H,2-5,10-15H2,1H3,(H,24,28)(H2,23,25,26,27)
InChIKeyAXXUEKMCBSSRSC-UHFFFAOYSA-N
XLogP3.69
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-methylsulfanyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one?
The IUPAC name of 5-methylsulfanyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one (CID 89458634) is 5-methylsulfanyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one.
What is the SMILES notation for 5-methylsulfanyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one?
The canonical SMILES for 5-methylsulfanyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one is CSc1nc2cc(n1)Nc1ccc(cc1)C(=O)NCCCOCCCCOCCCN2.
What is the InChIKey of 5-methylsulfanyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one?
The InChIKey is AXXUEKMCBSSRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3S/c1-31-22-26-19-16-20(27-22)25-18-8-6-17(7-9-18)21(28)24-11-5-15-30-13-3-2-12-29-14-4-10-23-19/h6-9,16H,2-5,10-15H2,1H3,(H,24,28)(H2,23,25,26,27).
What are the key properties of 5-methylsulfanyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one?
5-methylsulfanyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one has a molecular weight of 445.59 g/mol, XLogP of 3.69, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one is sourced from PubChem (CID 89458634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).