7-methyl-3-[(4-propan-2-yloxyphenyl)methylsulfanyl]-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

C22H24N4O2S2 — CID 2959809

IUPAC7-methyl-3-[(4-propan-2-yloxyphenyl)methylsulfanyl]-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCC(C)Oc1ccc(CSc2nnc3n(C)c(=O)c4c5c(sc4n23)CCCC5)cc1
InChIInChI=1S/C22H24N4O2S2/c1-13(2)28-15-10-8-14(9-11-15)12-29-22-24-23-21-25(3)19(27)18-16-6-4-5-7-17(16)30-20(18)26(21)22/h8-11,13H,4-7,12H2,1-3H3
InChIKeyZGLQWDHQFUSVOP-UHFFFAOYSA-N
MW440.59 g/mol
LogP4.60
Rot. Bonds5

About 7-methyl-3-[(4-propan-2-yloxyphenyl)methylsulfanyl]-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

7-methyl-3-[(4-propan-2-yloxyphenyl)methylsulfanyl]-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (PubChem CID 2959809) has the molecular formula C22H24N4O2S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 7-methyl-3-[(4-propan-2-yloxyphenyl)methylsulfanyl]-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.

Molecular Properties

Compound Name7-methyl-3-[(4-propan-2-yloxyphenyl)methylsulfanyl]-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
PubChem CID2959809
Molecular FormulaC22H24N4O2S2
Molecular Weight440.59 g/mol
Exact Mass440.13
IUPAC Name7-methyl-3-[(4-propan-2-yloxyphenyl)methylsulfanyl]-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCC(C)Oc1ccc(CSc2nnc3n(C)c(=O)c4c5c(sc4n23)CCCC5)cc1
InChIInChI=1S/C22H24N4O2S2/c1-13(2)28-15-10-8-14(9-11-15)12-29-22-24-23-21-25(3)19(27)18-16-6-4-5-7-17(16)30-20(18)26(21)22/h8-11,13H,4-7,12H2,1-3H3
InChIKeyZGLQWDHQFUSVOP-UHFFFAOYSA-N
XLogP4.60
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-[(4-propan-2-yloxyphenyl)methylsulfanyl]-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The IUPAC name of 7-methyl-3-[(4-propan-2-yloxyphenyl)methylsulfanyl]-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (CID 2959809) is 7-methyl-3-[(4-propan-2-yloxyphenyl)methylsulfanyl]-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.
What is the SMILES notation for 7-methyl-3-[(4-propan-2-yloxyphenyl)methylsulfanyl]-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The canonical SMILES for 7-methyl-3-[(4-propan-2-yloxyphenyl)methylsulfanyl]-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is CC(C)Oc1ccc(CSc2nnc3n(C)c(=O)c4c5c(sc4n23)CCCC5)cc1.
What is the InChIKey of 7-methyl-3-[(4-propan-2-yloxyphenyl)methylsulfanyl]-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The InChIKey is ZGLQWDHQFUSVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S2/c1-13(2)28-15-10-8-14(9-11-15)12-29-22-24-23-21-25(3)19(27)18-16-6-4-5-7-17(16)30-20(18)26(21)22/h8-11,13H,4-7,12H2,1-3H3.
What are the key properties of 7-methyl-3-[(4-propan-2-yloxyphenyl)methylsulfanyl]-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
7-methyl-3-[(4-propan-2-yloxyphenyl)methylsulfanyl]-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one has a molecular weight of 440.59 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-[(4-propan-2-yloxyphenyl)methylsulfanyl]-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is sourced from PubChem (CID 2959809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).