[3-amino-8-(pyridin-4-ylmethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanone

C22H18N4O2S — CID 155543990

IUPAC[3-amino-8-(pyridin-4-ylmethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanone
SMILESNc1c(C(=O)c2ccncc2)sc2nc(OCc3ccncc3)c3c(c12)CCC3
InChIInChI=1S/C22H18N4O2S/c23-18-17-15-2-1-3-16(15)21(28-12-13-4-8-24-9-5-13)26-22(17)29-20(18)19(27)14-6-10-25-11-7-14/h4-11H,1-3,12,23H2
InChIKeyVJZSZVRPIFTDMH-UHFFFAOYSA-N
MW402.48 g/mol
LogP3.97
Rot. Bonds5

About [3-amino-8-(pyridin-4-ylmethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanone

[3-amino-8-(pyridin-4-ylmethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanone (PubChem CID 155543990) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is [3-amino-8-(pyridin-4-ylmethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[3-amino-8-(pyridin-4-ylmethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanone
PubChem CID155543990
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC Name[3-amino-8-(pyridin-4-ylmethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanone
SMILESNc1c(C(=O)c2ccncc2)sc2nc(OCc3ccncc3)c3c(c12)CCC3
InChIInChI=1S/C22H18N4O2S/c23-18-17-15-2-1-3-16(15)21(28-12-13-4-8-24-9-5-13)26-22(17)29-20(18)19(27)14-6-10-25-11-7-14/h4-11H,1-3,12,23H2
InChIKeyVJZSZVRPIFTDMH-UHFFFAOYSA-N
XLogP3.97
TPSA90.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-amino-8-(pyridin-4-ylmethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanone with MolForge

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Related Compounds

3-amino-N-(2,3-difluorobenzyl)-4-methyl-6-(4-pyridylmethoxy)thieno[2,3-b]pyridine-2-carboxamide
CID 45142486
[3-Amino-8-(2-morpholin-4-ylethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanone
CID 155553146
3-amino-N-(4-methoxyphenyl)-6-(3-pyridinyl)-2-thieno[2,3-b]pyridinecarboxamide
CID 3518029
3-Amino-4-[4-(2-hydroxyethyl)phenoxy]thieno[2,3-b]pyridine-2-carboxamide
CID 25004567
Ethyl 3-amino-4-methyl-6-(pyridin-3-ylmethoxy)thieno[2,3-b]pyridine-2-carboxylate
CID 50985850
3-Amino-4-[4-[3-(dimethylamino)-3-oxopropyl]phenoxy]thieno[2,3-b]pyridine-2-carboxamide
CID 25004904
3-Amino-4-[4-[4-(dimethylamino)-4-oxobutyl]phenoxy]thieno[2,3-b]pyridine-2-carboxamide
CID 25004905
3-Amino-4-cyclohexyloxythieno[2,3-b]pyridine-2-carboxamide
CID 69366963
3-Amino-4-phenoxythieno[2,3-b]pyridine-2-carboxamide
CID 140118234
3-Amino-4-[4-[2-(dimethylamino)ethyl]phenoxy]thieno[2,3-b]pyridine-2-carboxamide
CID 140118384
3-amino-4-methyl-N-p-anisyl-6-(4-pyridylmethoxy)thieno[2,3-b]pyridine-2-carboxamide
CID 44626302
3-amino-N-(2,5-difluorobenzyl)-4-methyl-6-(4-pyridylmethoxy)thieno[2,3-b]pyridine-2-carboxamide
CID 45142487

Frequently Asked Questions

What is the IUPAC name of [3-amino-8-(pyridin-4-ylmethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanone?
The IUPAC name of [3-amino-8-(pyridin-4-ylmethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanone (CID 155543990) is [3-amino-8-(pyridin-4-ylmethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [3-amino-8-(pyridin-4-ylmethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [3-amino-8-(pyridin-4-ylmethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanone is Nc1c(C(=O)c2ccncc2)sc2nc(OCc3ccncc3)c3c(c12)CCC3.
What is the InChIKey of [3-amino-8-(pyridin-4-ylmethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanone?
The InChIKey is VJZSZVRPIFTDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S/c23-18-17-15-2-1-3-16(15)21(28-12-13-4-8-24-9-5-13)26-22(17)29-20(18)19(27)14-6-10-25-11-7-14/h4-11H,1-3,12,23H2.
What are the key properties of [3-amino-8-(pyridin-4-ylmethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanone?
[3-amino-8-(pyridin-4-ylmethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanone has a molecular weight of 402.48 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-8-(pyridin-4-ylmethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 155543990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).