1-[3-[(6-methoxy-1H-isoindol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-methylpropan-1-one

C22H23N5O2S — CID 159835012

IUPAC1-[3-[(6-methoxy-1H-isoindol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-methylpropan-1-one
SMILESCOc1cc2c(cc1Nc1ncnc3sc4c(c13)CCN(C(=O)C(C)C)C4)C=NC2
InChIInChI=1S/C22H23N5O2S/c1-12(2)22(28)27-5-4-15-18(10-27)30-21-19(15)20(24-11-25-21)26-16-6-13-8-23-9-14(13)7-17(16)29-3/h6-8,11-12H,4-5,9-10H2,1-3H3,(H,24,25,26)
InChIKeyJKBZOEDCLCQORI-UHFFFAOYSA-N
MW421.53 g/mol
LogP3.92
Rot. Bonds4

About 1-[3-[(6-methoxy-1H-isoindol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-methylpropan-1-one

1-[3-[(6-methoxy-1H-isoindol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-methylpropan-1-one (PubChem CID 159835012) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 1-[3-[(6-methoxy-1H-isoindol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-[(6-methoxy-1H-isoindol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-methylpropan-1-one
PubChem CID159835012
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name1-[3-[(6-methoxy-1H-isoindol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-methylpropan-1-one
SMILESCOc1cc2c(cc1Nc1ncnc3sc4c(c13)CCN(C(=O)C(C)C)C4)C=NC2
InChIInChI=1S/C22H23N5O2S/c1-12(2)22(28)27-5-4-15-18(10-27)30-21-19(15)20(24-11-25-21)26-16-6-13-8-23-9-14(13)7-17(16)29-3/h6-8,11-12H,4-5,9-10H2,1-3H3,(H,24,25,26)
InChIKeyJKBZOEDCLCQORI-UHFFFAOYSA-N
XLogP3.92
TPSA79.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-[(6-methoxy-1H-isoindol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-methylpropan-1-one with MolForge

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Related Compounds

3-[(6-bromo-1H-isoindol-5-yl)amino]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide
CID 158105475
[4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone
CID 158237961
(7S)-7-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl chloride
CID 158988357
[4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
CID 159626957
4-[(6-methoxy-1H-isoindol-5-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 158986231
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 159843683
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 159843685
N-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 157455123
(7R)-7-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl chloride;(7R)-7-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 158988354
(7S)-7-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl chloride;(7S)-7-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 158988356
N,N-bis(2-hydroxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 158791091
(1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptan-6-yl)-[4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 159757196

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(6-methoxy-1H-isoindol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-[(6-methoxy-1H-isoindol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-methylpropan-1-one (CID 159835012) is 1-[3-[(6-methoxy-1H-isoindol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-[(6-methoxy-1H-isoindol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-[(6-methoxy-1H-isoindol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-methylpropan-1-one is COc1cc2c(cc1Nc1ncnc3sc4c(c13)CCN(C(=O)C(C)C)C4)C=NC2.
What is the InChIKey of 1-[3-[(6-methoxy-1H-isoindol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-methylpropan-1-one?
The InChIKey is JKBZOEDCLCQORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-12(2)22(28)27-5-4-15-18(10-27)30-21-19(15)20(24-11-25-21)26-16-6-13-8-23-9-14(13)7-17(16)29-3/h6-8,11-12H,4-5,9-10H2,1-3H3,(H,24,25,26).
What are the key properties of 1-[3-[(6-methoxy-1H-isoindol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-methylpropan-1-one?
1-[3-[(6-methoxy-1H-isoindol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-methylpropan-1-one has a molecular weight of 421.53 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(6-methoxy-1H-isoindol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-methylpropan-1-one is sourced from PubChem (CID 159835012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).