15-(2-aminophenyl)sulfanyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one

C24H15N3OS — CID 7894608

IUPAC15-(2-aminophenyl)sulfanyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
SMILESNc1ccccc1Sc1ccc2c(=O)n3c4ccccc4nc3c3cccc1c23
InChIInChI=1S/C24H15N3OS/c25-17-8-1-4-11-21(17)29-20-13-12-16-22-14(20)6-5-7-15(22)23-26-18-9-2-3-10-19(18)27(23)24(16)28/h1-13H,25H2
InChIKeyJFADEODGMAKVRR-UHFFFAOYSA-N
MW393.47 g/mol
LogP5.33
Rot. Bonds2

About 15-(2-aminophenyl)sulfanyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one

15-(2-aminophenyl)sulfanyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one (PubChem CID 7894608) has the molecular formula C24H15N3OS and a molecular weight of 393.47 g/mol. Its IUPAC name is 15-(2-aminophenyl)sulfanyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one.

Molecular Properties

Compound Name15-(2-aminophenyl)sulfanyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
PubChem CID7894608
Molecular FormulaC24H15N3OS
Molecular Weight393.47 g/mol
Exact Mass393.09
IUPAC Name15-(2-aminophenyl)sulfanyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
SMILESNc1ccccc1Sc1ccc2c(=O)n3c4ccccc4nc3c3cccc1c23
InChIInChI=1S/C24H15N3OS/c25-17-8-1-4-11-21(17)29-20-13-12-16-22-14(20)6-5-7-15(22)23-26-18-9-2-3-10-19(18)27(23)24(16)28/h1-13H,25H2
InChIKeyJFADEODGMAKVRR-UHFFFAOYSA-N
XLogP5.33
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.47
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 15-(2-aminophenyl)sulfanyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-(2-aminophenyl)sulfanyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one?
The IUPAC name of 15-(2-aminophenyl)sulfanyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one (CID 7894608) is 15-(2-aminophenyl)sulfanyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one.
What is the SMILES notation for 15-(2-aminophenyl)sulfanyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one?
The canonical SMILES for 15-(2-aminophenyl)sulfanyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one is Nc1ccccc1Sc1ccc2c(=O)n3c4ccccc4nc3c3cccc1c23.
What is the InChIKey of 15-(2-aminophenyl)sulfanyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one?
The InChIKey is JFADEODGMAKVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N3OS/c25-17-8-1-4-11-21(17)29-20-13-12-16-22-14(20)6-5-7-15(22)23-26-18-9-2-3-10-19(18)27(23)24(16)28/h1-13H,25H2.
What are the key properties of 15-(2-aminophenyl)sulfanyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one?
15-(2-aminophenyl)sulfanyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one has a molecular weight of 393.47 g/mol, XLogP of 5.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(2-aminophenyl)sulfanyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one is sourced from PubChem (CID 7894608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).