6-amino-N-(2,3-dimethylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide

C19H19N3OS — CID 612420

IUPAC6-amino-N-(2,3-dimethylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide
SMILESCc1cccc(NC(=O)c2sc3nc4c(cc3c2N)CCC4)c1C
InChIInChI=1S/C19H19N3OS/c1-10-5-3-7-14(11(10)2)21-18(23)17-16(20)13-9-12-6-4-8-15(12)22-19(13)24-17/h3,5,7,9H,4,6,8,20H2,1-2H3,(H,21,23)
InChIKeyFGFIVSXFFWDIPQ-UHFFFAOYSA-N
MW337.45 g/mol
LogP4.24
Rot. Bonds2

About 6-amino-N-(2,3-dimethylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide

6-amino-N-(2,3-dimethylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide (PubChem CID 612420) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is 6-amino-N-(2,3-dimethylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-(2,3-dimethylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide
PubChem CID612420
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC Name6-amino-N-(2,3-dimethylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide
SMILESCc1cccc(NC(=O)c2sc3nc4c(cc3c2N)CCC4)c1C
InChIInChI=1S/C19H19N3OS/c1-10-5-3-7-14(11(10)2)21-18(23)17-16(20)13-9-12-6-4-8-15(12)22-19(13)24-17/h3,5,7,9H,4,6,8,20H2,1-2H3,(H,21,23)
InChIKeyFGFIVSXFFWDIPQ-UHFFFAOYSA-N
XLogP4.24
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-(2,3-dimethylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide?
The IUPAC name of 6-amino-N-(2,3-dimethylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide (CID 612420) is 6-amino-N-(2,3-dimethylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide.
What is the SMILES notation for 6-amino-N-(2,3-dimethylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide?
The canonical SMILES for 6-amino-N-(2,3-dimethylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide is Cc1cccc(NC(=O)c2sc3nc4c(cc3c2N)CCC4)c1C.
What is the InChIKey of 6-amino-N-(2,3-dimethylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide?
The InChIKey is FGFIVSXFFWDIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS/c1-10-5-3-7-14(11(10)2)21-18(23)17-16(20)13-9-12-6-4-8-15(12)22-19(13)24-17/h3,5,7,9H,4,6,8,20H2,1-2H3,(H,21,23).
What are the key properties of 6-amino-N-(2,3-dimethylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide?
6-amino-N-(2,3-dimethylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide has a molecular weight of 337.45 g/mol, XLogP of 4.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-(2,3-dimethylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide is sourced from PubChem (CID 612420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).