6-amino-8-(1-methylpyrrol-2-yl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-5-carboxamide

C19H22N4OS — CID 46884161

IUPAC6-amino-8-(1-methylpyrrol-2-yl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-5-carboxamide
SMILESCn1cccc1-c1c2c(nc3sc(C(N)=O)c(N)c13)CCCCCC2
InChIInChI=1S/C19H22N4OS/c1-23-10-6-9-13(23)14-11-7-4-2-3-5-8-12(11)22-19-15(14)16(20)17(25-19)18(21)24/h6,9-10H,2-5,7-8,20H2,1H3,(H2,21,24)
InChIKeyUZACPKHFWKSDSU-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.64
Rot. Bonds2

About 6-amino-8-(1-methylpyrrol-2-yl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-5-carboxamide

6-amino-8-(1-methylpyrrol-2-yl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-5-carboxamide (PubChem CID 46884161) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 6-amino-8-(1-methylpyrrol-2-yl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-5-carboxamide.

Molecular Properties

Compound Name6-amino-8-(1-methylpyrrol-2-yl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-5-carboxamide
PubChem CID46884161
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name6-amino-8-(1-methylpyrrol-2-yl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-5-carboxamide
SMILESCn1cccc1-c1c2c(nc3sc(C(N)=O)c(N)c13)CCCCCC2
InChIInChI=1S/C19H22N4OS/c1-23-10-6-9-13(23)14-11-7-4-2-3-5-8-12(11)22-19-15(14)16(20)17(25-19)18(21)24/h6,9-10H,2-5,7-8,20H2,1H3,(H2,21,24)
InChIKeyUZACPKHFWKSDSU-UHFFFAOYSA-N
XLogP3.64
TPSA86.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-amino-8-(1-methylpyrrol-2-yl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-5-carboxamide?
The IUPAC name of 6-amino-8-(1-methylpyrrol-2-yl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-5-carboxamide (CID 46884161) is 6-amino-8-(1-methylpyrrol-2-yl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-5-carboxamide.
What is the SMILES notation for 6-amino-8-(1-methylpyrrol-2-yl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-5-carboxamide?
The canonical SMILES for 6-amino-8-(1-methylpyrrol-2-yl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-5-carboxamide is Cn1cccc1-c1c2c(nc3sc(C(N)=O)c(N)c13)CCCCCC2.
What is the InChIKey of 6-amino-8-(1-methylpyrrol-2-yl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-5-carboxamide?
The InChIKey is UZACPKHFWKSDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-23-10-6-9-13(23)14-11-7-4-2-3-5-8-12(11)22-19-15(14)16(20)17(25-19)18(21)24/h6,9-10H,2-5,7-8,20H2,1H3,(H2,21,24).
What are the key properties of 6-amino-8-(1-methylpyrrol-2-yl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-5-carboxamide?
6-amino-8-(1-methylpyrrol-2-yl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-5-carboxamide has a molecular weight of 354.48 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-(1-methylpyrrol-2-yl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-5-carboxamide is sourced from PubChem (CID 46884161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).