10-amino-12-methylsulfanyl-8-(3-phenylmethoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-6-one

C23H20N4O3S — CID 25249066

IUPAC10-amino-12-methylsulfanyl-8-(3-phenylmethoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-6-one
SMILESCSc1nc(N)c2c(n1)NC1=C(C(=O)OC1)C2c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C23H20N4O3S/c1-31-23-26-20(24)19-17(18-16(12-30-22(18)28)25-21(19)27-23)14-8-5-9-15(10-14)29-11-13-6-3-2-4-7-13/h2-10,17H,11-12H2,1H3,(H3,24,25,26,27)
InChIKeyIZKVXIFJJIYXRX-UHFFFAOYSA-N
MW432.51 g/mol
LogP3.73
Rot. Bonds5

About 10-amino-12-methylsulfanyl-8-(3-phenylmethoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-6-one

10-amino-12-methylsulfanyl-8-(3-phenylmethoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-6-one (PubChem CID 25249066) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is 10-amino-12-methylsulfanyl-8-(3-phenylmethoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-6-one.

Molecular Properties

Compound Name10-amino-12-methylsulfanyl-8-(3-phenylmethoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-6-one
PubChem CID25249066
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC Name10-amino-12-methylsulfanyl-8-(3-phenylmethoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-6-one
SMILESCSc1nc(N)c2c(n1)NC1=C(C(=O)OC1)C2c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C23H20N4O3S/c1-31-23-26-20(24)19-17(18-16(12-30-22(18)28)25-21(19)27-23)14-8-5-9-15(10-14)29-11-13-6-3-2-4-7-13/h2-10,17H,11-12H2,1H3,(H3,24,25,26,27)
InChIKeyIZKVXIFJJIYXRX-UHFFFAOYSA-N
XLogP3.73
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 10-amino-12-methylsulfanyl-8-(3-phenylmethoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-6-one?
The IUPAC name of 10-amino-12-methylsulfanyl-8-(3-phenylmethoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-6-one (CID 25249066) is 10-amino-12-methylsulfanyl-8-(3-phenylmethoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-6-one.
What is the SMILES notation for 10-amino-12-methylsulfanyl-8-(3-phenylmethoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-6-one?
The canonical SMILES for 10-amino-12-methylsulfanyl-8-(3-phenylmethoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-6-one is CSc1nc(N)c2c(n1)NC1=C(C(=O)OC1)C2c1cccc(OCc2ccccc2)c1.
What is the InChIKey of 10-amino-12-methylsulfanyl-8-(3-phenylmethoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-6-one?
The InChIKey is IZKVXIFJJIYXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-31-23-26-20(24)19-17(18-16(12-30-22(18)28)25-21(19)27-23)14-8-5-9-15(10-14)29-11-13-6-3-2-4-7-13/h2-10,17H,11-12H2,1H3,(H3,24,25,26,27).
What are the key properties of 10-amino-12-methylsulfanyl-8-(3-phenylmethoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-6-one?
10-amino-12-methylsulfanyl-8-(3-phenylmethoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-6-one has a molecular weight of 432.51 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-amino-12-methylsulfanyl-8-(3-phenylmethoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-6-one is sourced from PubChem (CID 25249066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).