13-acetyl-14-amino-16-(4-methoxyphenyl)-12-thia-10-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,13,15-heptaen-8-one

C23H16N2O3S — CID 1022255

IUPAC13-acetyl-14-amino-16-(4-methoxyphenyl)-12-thia-10-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,13,15-heptaen-8-one
SMILESCOc1ccc(-c2c3c(nc4sc(C(C)=O)c(N)c24)C(=O)c2ccccc2-3)cc1
InChIInChI=1S/C23H16N2O3S/c1-11(26)22-19(24)18-16(12-7-9-13(28-2)10-8-12)17-14-5-3-4-6-15(14)21(27)20(17)25-23(18)29-22/h3-10H,24H2,1-2H3
InChIKeyJREHJOBLBPMYOU-UHFFFAOYSA-N
MW400.46 g/mol
LogP4.97
Rot. Bonds3

About 13-acetyl-14-amino-16-(4-methoxyphenyl)-12-thia-10-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,13,15-heptaen-8-one

13-acetyl-14-amino-16-(4-methoxyphenyl)-12-thia-10-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,13,15-heptaen-8-one (PubChem CID 1022255) has the molecular formula C23H16N2O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is 13-acetyl-14-amino-16-(4-methoxyphenyl)-12-thia-10-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,13,15-heptaen-8-one.

Molecular Properties

Compound Name13-acetyl-14-amino-16-(4-methoxyphenyl)-12-thia-10-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,13,15-heptaen-8-one
PubChem CID1022255
Molecular FormulaC23H16N2O3S
Molecular Weight400.46 g/mol
Exact Mass400.09
IUPAC Name13-acetyl-14-amino-16-(4-methoxyphenyl)-12-thia-10-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,13,15-heptaen-8-one
SMILESCOc1ccc(-c2c3c(nc4sc(C(C)=O)c(N)c24)C(=O)c2ccccc2-3)cc1
InChIInChI=1S/C23H16N2O3S/c1-11(26)22-19(24)18-16(12-7-9-13(28-2)10-8-12)17-14-5-3-4-6-15(14)21(27)20(17)25-23(18)29-22/h3-10H,24H2,1-2H3
InChIKeyJREHJOBLBPMYOU-UHFFFAOYSA-N
XLogP4.97
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 13-acetyl-14-amino-16-(4-methoxyphenyl)-12-thia-10-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,13,15-heptaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-acetyl-14-amino-16-(4-methoxyphenyl)-12-thia-10-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,13,15-heptaen-8-one?
The IUPAC name of 13-acetyl-14-amino-16-(4-methoxyphenyl)-12-thia-10-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,13,15-heptaen-8-one (CID 1022255) is 13-acetyl-14-amino-16-(4-methoxyphenyl)-12-thia-10-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,13,15-heptaen-8-one.
What is the SMILES notation for 13-acetyl-14-amino-16-(4-methoxyphenyl)-12-thia-10-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,13,15-heptaen-8-one?
The canonical SMILES for 13-acetyl-14-amino-16-(4-methoxyphenyl)-12-thia-10-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,13,15-heptaen-8-one is COc1ccc(-c2c3c(nc4sc(C(C)=O)c(N)c24)C(=O)c2ccccc2-3)cc1.
What is the InChIKey of 13-acetyl-14-amino-16-(4-methoxyphenyl)-12-thia-10-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,13,15-heptaen-8-one?
The InChIKey is JREHJOBLBPMYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O3S/c1-11(26)22-19(24)18-16(12-7-9-13(28-2)10-8-12)17-14-5-3-4-6-15(14)21(27)20(17)25-23(18)29-22/h3-10H,24H2,1-2H3.
What are the key properties of 13-acetyl-14-amino-16-(4-methoxyphenyl)-12-thia-10-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,13,15-heptaen-8-one?
13-acetyl-14-amino-16-(4-methoxyphenyl)-12-thia-10-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,13,15-heptaen-8-one has a molecular weight of 400.46 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-acetyl-14-amino-16-(4-methoxyphenyl)-12-thia-10-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,13,15-heptaen-8-one is sourced from PubChem (CID 1022255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).