23-thia-3-azahexacyclo[12.11.0.02,11.04,9.016,24.017,22]pentacosa-1(25),2,4,6,8,10,14,16(24),17,19,21-undecaene-10-carboxylic acid

C24H15NO2S — CID 15713947

IUPAC23-thia-3-azahexacyclo[12.11.0.02,11.04,9.016,24.017,22]pentacosa-1(25),2,4,6,8,10,14,16(24),17,19,21-undecaene-10-carboxylic acid
SMILESO=C(O)c1c2c(nc3ccccc13)-c1cc3sc4ccccc4c3cc1CC2
InChIInChI=1S/C24H15NO2S/c26-24(27)22-15-6-1-3-7-19(15)25-23-16(22)10-9-13-11-18-14-5-2-4-8-20(14)28-21(18)12-17(13)23/h1-8,11-12H,9-10H2,(H,26,27)
InChIKeyDUIRXTRIERBGQN-UHFFFAOYSA-N
MW381.46 g/mol
LogP6.07
Rot. Bonds1

About 23-thia-3-azahexacyclo[12.11.0.02,11.04,9.016,24.017,22]pentacosa-1(25),2,4,6,8,10,14,16(24),17,19,21-undecaene-10-carboxylic acid

23-thia-3-azahexacyclo[12.11.0.02,11.04,9.016,24.017,22]pentacosa-1(25),2,4,6,8,10,14,16(24),17,19,21-undecaene-10-carboxylic acid (PubChem CID 15713947) has the molecular formula C24H15NO2S and a molecular weight of 381.46 g/mol. Its IUPAC name is 23-thia-3-azahexacyclo[12.11.0.02,11.04,9.016,24.017,22]pentacosa-1(25),2,4,6,8,10,14,16(24),17,19,21-undecaene-10-carboxylic acid.

Molecular Properties

Compound Name23-thia-3-azahexacyclo[12.11.0.02,11.04,9.016,24.017,22]pentacosa-1(25),2,4,6,8,10,14,16(24),17,19,21-undecaene-10-carboxylic acid
PubChem CID15713947
Molecular FormulaC24H15NO2S
Molecular Weight381.46 g/mol
Exact Mass381.08
IUPAC Name23-thia-3-azahexacyclo[12.11.0.02,11.04,9.016,24.017,22]pentacosa-1(25),2,4,6,8,10,14,16(24),17,19,21-undecaene-10-carboxylic acid
SMILESO=C(O)c1c2c(nc3ccccc13)-c1cc3sc4ccccc4c3cc1CC2
InChIInChI=1S/C24H15NO2S/c26-24(27)22-15-6-1-3-7-19(15)25-23-16(22)10-9-13-11-18-14-5-2-4-8-20(14)28-21(18)12-17(13)23/h1-8,11-12H,9-10H2,(H,26,27)
InChIKeyDUIRXTRIERBGQN-UHFFFAOYSA-N
XLogP6.07
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.46
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 23-thia-3-azahexacyclo[12.11.0.02,11.04,9.016,24.017,22]pentacosa-1(25),2,4,6,8,10,14,16(24),17,19,21-undecaene-10-carboxylic acid with MolForge

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Related Compounds

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CID 75409701
3-[(2-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid
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6,11-dihydrobenzo[b]acridine-12-carboxylic acid
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14-(3-phenanthren-9-ylphenyl)-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
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8-chloro-4,5-dihydrothieno[2,3-c]acridine-6-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 23-thia-3-azahexacyclo[12.11.0.02,11.04,9.016,24.017,22]pentacosa-1(25),2,4,6,8,10,14,16(24),17,19,21-undecaene-10-carboxylic acid?
The IUPAC name of 23-thia-3-azahexacyclo[12.11.0.02,11.04,9.016,24.017,22]pentacosa-1(25),2,4,6,8,10,14,16(24),17,19,21-undecaene-10-carboxylic acid (CID 15713947) is 23-thia-3-azahexacyclo[12.11.0.02,11.04,9.016,24.017,22]pentacosa-1(25),2,4,6,8,10,14,16(24),17,19,21-undecaene-10-carboxylic acid.
What is the SMILES notation for 23-thia-3-azahexacyclo[12.11.0.02,11.04,9.016,24.017,22]pentacosa-1(25),2,4,6,8,10,14,16(24),17,19,21-undecaene-10-carboxylic acid?
The canonical SMILES for 23-thia-3-azahexacyclo[12.11.0.02,11.04,9.016,24.017,22]pentacosa-1(25),2,4,6,8,10,14,16(24),17,19,21-undecaene-10-carboxylic acid is O=C(O)c1c2c(nc3ccccc13)-c1cc3sc4ccccc4c3cc1CC2.
What is the InChIKey of 23-thia-3-azahexacyclo[12.11.0.02,11.04,9.016,24.017,22]pentacosa-1(25),2,4,6,8,10,14,16(24),17,19,21-undecaene-10-carboxylic acid?
The InChIKey is DUIRXTRIERBGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15NO2S/c26-24(27)22-15-6-1-3-7-19(15)25-23-16(22)10-9-13-11-18-14-5-2-4-8-20(14)28-21(18)12-17(13)23/h1-8,11-12H,9-10H2,(H,26,27).
What are the key properties of 23-thia-3-azahexacyclo[12.11.0.02,11.04,9.016,24.017,22]pentacosa-1(25),2,4,6,8,10,14,16(24),17,19,21-undecaene-10-carboxylic acid?
23-thia-3-azahexacyclo[12.11.0.02,11.04,9.016,24.017,22]pentacosa-1(25),2,4,6,8,10,14,16(24),17,19,21-undecaene-10-carboxylic acid has a molecular weight of 381.46 g/mol, XLogP of 6.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 23-thia-3-azahexacyclo[12.11.0.02,11.04,9.016,24.017,22]pentacosa-1(25),2,4,6,8,10,14,16(24),17,19,21-undecaene-10-carboxylic acid is sourced from PubChem (CID 15713947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).