17-(4-aminophenyl)sulfanyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one

C24H15N3OS — CID 73346215

IUPAC17-(4-aminophenyl)sulfanyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
SMILESNc1ccc(Sc2ccc3c4c2cccc4c(=O)n2c4ccccc4nc32)cc1
InChIInChI=1S/C24H15N3OS/c25-14-8-10-15(11-9-14)29-21-13-12-17-22-16(21)4-3-5-18(22)24(28)27-20-7-2-1-6-19(20)26-23(17)27/h1-13H,25H2
InChIKeyJWZBJFTVSGFWQH-UHFFFAOYSA-N
MW393.47 g/mol
LogP5.33
Rot. Bonds2

About 17-(4-aminophenyl)sulfanyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one

17-(4-aminophenyl)sulfanyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one (PubChem CID 73346215) has the molecular formula C24H15N3OS and a molecular weight of 393.47 g/mol. Its IUPAC name is 17-(4-aminophenyl)sulfanyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one.

Molecular Properties

Compound Name17-(4-aminophenyl)sulfanyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
PubChem CID73346215
Molecular FormulaC24H15N3OS
Molecular Weight393.47 g/mol
Exact Mass393.09
IUPAC Name17-(4-aminophenyl)sulfanyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
SMILESNc1ccc(Sc2ccc3c4c2cccc4c(=O)n2c4ccccc4nc32)cc1
InChIInChI=1S/C24H15N3OS/c25-14-8-10-15(11-9-14)29-21-13-12-17-22-16(21)4-3-5-18(22)24(28)27-20-7-2-1-6-19(20)26-23(17)27/h1-13H,25H2
InChIKeyJWZBJFTVSGFWQH-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 17-(4-aminophenyl)sulfanyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(4-aminophenyl)sulfanyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one?
The IUPAC name of 17-(4-aminophenyl)sulfanyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one (CID 73346215) is 17-(4-aminophenyl)sulfanyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one.
What is the SMILES notation for 17-(4-aminophenyl)sulfanyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one?
The canonical SMILES for 17-(4-aminophenyl)sulfanyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one is Nc1ccc(Sc2ccc3c4c2cccc4c(=O)n2c4ccccc4nc32)cc1.
What is the InChIKey of 17-(4-aminophenyl)sulfanyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one?
The InChIKey is JWZBJFTVSGFWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N3OS/c25-14-8-10-15(11-9-14)29-21-13-12-17-22-16(21)4-3-5-18(22)24(28)27-20-7-2-1-6-19(20)26-23(17)27/h1-13H,25H2.
What are the key properties of 17-(4-aminophenyl)sulfanyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one?
17-(4-aminophenyl)sulfanyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-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 17-(4-aminophenyl)sulfanyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one is sourced from PubChem (CID 73346215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).