6-amino-8-(4-methylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide

C18H17N3OS — CID 892463

IUPAC6-amino-8-(4-methylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
SMILESCc1ccc(-c2c3c(nc4sc(C(N)=O)c(N)c24)CCC3)cc1
InChIInChI=1S/C18H17N3OS/c1-9-5-7-10(8-6-9)13-11-3-2-4-12(11)21-18-14(13)15(19)16(23-18)17(20)22/h5-8H,2-4,19H2,1H3,(H2,20,22)
InChIKeyDRPYRKMZIFCUIO-UHFFFAOYSA-N
MW323.42 g/mol
LogP3.44
Rot. Bonds2

About 6-amino-8-(4-methylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide

6-amino-8-(4-methylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide (PubChem CID 892463) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is 6-amino-8-(4-methylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide.

Molecular Properties

Compound Name6-amino-8-(4-methylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
PubChem CID892463
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC Name6-amino-8-(4-methylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
SMILESCc1ccc(-c2c3c(nc4sc(C(N)=O)c(N)c24)CCC3)cc1
InChIInChI=1S/C18H17N3OS/c1-9-5-7-10(8-6-9)13-11-3-2-4-12(11)21-18-14(13)15(19)16(23-18)17(20)22/h5-8H,2-4,19H2,1H3,(H2,20,22)
InChIKeyDRPYRKMZIFCUIO-UHFFFAOYSA-N
XLogP3.44
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-amino-8-(4-methylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
The IUPAC name of 6-amino-8-(4-methylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide (CID 892463) is 6-amino-8-(4-methylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide.
What is the SMILES notation for 6-amino-8-(4-methylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
The canonical SMILES for 6-amino-8-(4-methylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide is Cc1ccc(-c2c3c(nc4sc(C(N)=O)c(N)c24)CCC3)cc1.
What is the InChIKey of 6-amino-8-(4-methylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
The InChIKey is DRPYRKMZIFCUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS/c1-9-5-7-10(8-6-9)13-11-3-2-4-12(11)21-18-14(13)15(19)16(23-18)17(20)22/h5-8H,2-4,19H2,1H3,(H2,20,22).
What are the key properties of 6-amino-8-(4-methylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
6-amino-8-(4-methylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide has a molecular weight of 323.42 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-(4-methylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide is sourced from PubChem (CID 892463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).