6-amino-N-naphthalen-1-yl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide

C21H17N3O2S — CID 155810134

IUPAC6-amino-N-naphthalen-1-yl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide
SMILESNc1c(C(=O)Nc2cccc3ccccc23)sc2nc3c(cc12)COCC3
InChIInChI=1S/C21H17N3O2S/c22-18-15-10-13-11-26-9-8-16(13)24-21(15)27-19(18)20(25)23-17-7-3-5-12-4-1-2-6-14(12)17/h1-7,10H,8-9,11,22H2,(H,23,25)
InChIKeyMBUYNOOCFNBPOP-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.36
Rot. Bonds2

About 6-amino-N-naphthalen-1-yl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide

6-amino-N-naphthalen-1-yl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide (PubChem CID 155810134) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is 6-amino-N-naphthalen-1-yl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-naphthalen-1-yl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide
PubChem CID155810134
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC Name6-amino-N-naphthalen-1-yl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide
SMILESNc1c(C(=O)Nc2cccc3ccccc23)sc2nc3c(cc12)COCC3
InChIInChI=1S/C21H17N3O2S/c22-18-15-10-13-11-26-9-8-16(13)24-21(15)27-19(18)20(25)23-17-7-3-5-12-4-1-2-6-14(12)17/h1-7,10H,8-9,11,22H2,(H,23,25)
InChIKeyMBUYNOOCFNBPOP-UHFFFAOYSA-N
XLogP4.36
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-amino-N-naphthalen-1-yl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-naphthalen-1-yl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide?
The IUPAC name of 6-amino-N-naphthalen-1-yl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide (CID 155810134) is 6-amino-N-naphthalen-1-yl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide.
What is the SMILES notation for 6-amino-N-naphthalen-1-yl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide?
The canonical SMILES for 6-amino-N-naphthalen-1-yl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide is Nc1c(C(=O)Nc2cccc3ccccc23)sc2nc3c(cc12)COCC3.
What is the InChIKey of 6-amino-N-naphthalen-1-yl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide?
The InChIKey is MBUYNOOCFNBPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S/c22-18-15-10-13-11-26-9-8-16(13)24-21(15)27-19(18)20(25)23-17-7-3-5-12-4-1-2-6-14(12)17/h1-7,10H,8-9,11,22H2,(H,23,25).
What are the key properties of 6-amino-N-naphthalen-1-yl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide?
6-amino-N-naphthalen-1-yl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide has a molecular weight of 375.45 g/mol, XLogP of 4.36, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-naphthalen-1-yl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide is sourced from PubChem (CID 155810134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).