6-amino-N-naphthalen-2-yl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide

C23H21N3OS — CID 1230505

IUPAC6-amino-N-naphthalen-2-yl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide
SMILESNc1c(C(=O)Nc2ccc3ccccc3c2)sc2nc3c(cc12)CCCCC3
InChIInChI=1S/C23H21N3OS/c24-20-18-13-16-8-2-1-3-9-19(16)26-23(18)28-21(20)22(27)25-17-11-10-14-6-4-5-7-15(14)12-17/h4-7,10-13H,1-3,8-9,24H2,(H,25,27)
InChIKeyKSOLAGYMXZLXFZ-UHFFFAOYSA-N
MW387.51 g/mol
LogP5.55
Rot. Bonds2

About 6-amino-N-naphthalen-2-yl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide

6-amino-N-naphthalen-2-yl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide (PubChem CID 1230505) has the molecular formula C23H21N3OS and a molecular weight of 387.51 g/mol. Its IUPAC name is 6-amino-N-naphthalen-2-yl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-naphthalen-2-yl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide
PubChem CID1230505
Molecular FormulaC23H21N3OS
Molecular Weight387.51 g/mol
Exact Mass387.14
IUPAC Name6-amino-N-naphthalen-2-yl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide
SMILESNc1c(C(=O)Nc2ccc3ccccc3c2)sc2nc3c(cc12)CCCCC3
InChIInChI=1S/C23H21N3OS/c24-20-18-13-16-8-2-1-3-9-19(16)26-23(18)28-21(20)22(27)25-17-11-10-14-6-4-5-7-15(14)12-17/h4-7,10-13H,1-3,8-9,24H2,(H,25,27)
InChIKeyKSOLAGYMXZLXFZ-UHFFFAOYSA-N
XLogP5.55
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.51
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-naphthalen-2-yl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide?
The IUPAC name of 6-amino-N-naphthalen-2-yl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide (CID 1230505) is 6-amino-N-naphthalen-2-yl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide.
What is the SMILES notation for 6-amino-N-naphthalen-2-yl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide?
The canonical SMILES for 6-amino-N-naphthalen-2-yl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide is Nc1c(C(=O)Nc2ccc3ccccc3c2)sc2nc3c(cc12)CCCCC3.
What is the InChIKey of 6-amino-N-naphthalen-2-yl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide?
The InChIKey is KSOLAGYMXZLXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS/c24-20-18-13-16-8-2-1-3-9-19(16)26-23(18)28-21(20)22(27)25-17-11-10-14-6-4-5-7-15(14)12-17/h4-7,10-13H,1-3,8-9,24H2,(H,25,27).
What are the key properties of 6-amino-N-naphthalen-2-yl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide?
6-amino-N-naphthalen-2-yl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide has a molecular weight of 387.51 g/mol, XLogP of 5.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-naphthalen-2-yl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide is sourced from PubChem (CID 1230505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).