2-[[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]amino]benzoic acid

C18H15N3O3S2 — CID 1180754

IUPAC2-[[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]amino]benzoic acid
SMILESO=C(CSc1ncnc2sc3c(c12)CCC3)Nc1ccccc1C(=O)O
InChIInChI=1S/C18H15N3O3S2/c22-14(21-12-6-2-1-4-10(12)18(23)24)8-25-16-15-11-5-3-7-13(11)26-17(15)20-9-19-16/h1-2,4,6,9H,3,5,7-8H2,(H,21,22)(H,23,24)
InChIKeyQXLAQXFNVMPEEW-UHFFFAOYSA-N
MW385.47 g/mol
LogP3.61
Rot. Bonds5

About 2-[[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]amino]benzoic acid

2-[[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]amino]benzoic acid (PubChem CID 1180754) has the molecular formula C18H15N3O3S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 2-[[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]amino]benzoic acid
PubChem CID1180754
Molecular FormulaC18H15N3O3S2
Molecular Weight385.47 g/mol
Exact Mass385.06
IUPAC Name2-[[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]amino]benzoic acid
SMILESO=C(CSc1ncnc2sc3c(c12)CCC3)Nc1ccccc1C(=O)O
InChIInChI=1S/C18H15N3O3S2/c22-14(21-12-6-2-1-4-10(12)18(23)24)8-25-16-15-11-5-3-7-13(11)26-17(15)20-9-19-16/h1-2,4,6,9H,3,5,7-8H2,(H,21,22)(H,23,24)
InChIKeyQXLAQXFNVMPEEW-UHFFFAOYSA-N
XLogP3.61
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]amino]benzoic acid (CID 1180754) is 2-[[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]amino]benzoic acid is O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]amino]benzoic acid?
The InChIKey is QXLAQXFNVMPEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S2/c22-14(21-12-6-2-1-4-10(12)18(23)24)8-25-16-15-11-5-3-7-13(11)26-17(15)20-9-19-16/h1-2,4,6,9H,3,5,7-8H2,(H,21,22)(H,23,24).
What are the key properties of 2-[[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]amino]benzoic acid?
2-[[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]amino]benzoic acid has a molecular weight of 385.47 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]amino]benzoic acid is sourced from PubChem (CID 1180754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).