6-methyl-12-thia-6,10,15,21-tetrazapentacyclo[11.8.0.02,11.04,9.015,19]henicosa-1(13),2(11),3,9-tetraene-14,20-dione

C17H18N4O2S — CID 71834939

IUPAC6-methyl-12-thia-6,10,15,21-tetrazapentacyclo[11.8.0.02,11.04,9.015,19]henicosa-1(13),2(11),3,9-tetraene-14,20-dione
SMILESCN1CCc2nc3sc4c(c3cc2C1)NC(=O)C1CCCN1C4=O
InChIInChI=1S/C17H18N4O2S/c1-20-6-4-11-9(8-20)7-10-13-14(24-16(10)18-11)17(23)21-5-2-3-12(21)15(22)19-13/h7,12H,2-6,8H2,1H3,(H,19,22)
InChIKeyFFCQIZCDHLZHHI-UHFFFAOYSA-N
MW342.42 g/mol
LogP1.84
Rot. Bonds

About 6-methyl-12-thia-6,10,15,21-tetrazapentacyclo[11.8.0.02,11.04,9.015,19]henicosa-1(13),2(11),3,9-tetraene-14,20-dione

6-methyl-12-thia-6,10,15,21-tetrazapentacyclo[11.8.0.02,11.04,9.015,19]henicosa-1(13),2(11),3,9-tetraene-14,20-dione (PubChem CID 71834939) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 6-methyl-12-thia-6,10,15,21-tetrazapentacyclo[11.8.0.02,11.04,9.015,19]henicosa-1(13),2(11),3,9-tetraene-14,20-dione.

Molecular Properties

Compound Name6-methyl-12-thia-6,10,15,21-tetrazapentacyclo[11.8.0.02,11.04,9.015,19]henicosa-1(13),2(11),3,9-tetraene-14,20-dione
PubChem CID71834939
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name6-methyl-12-thia-6,10,15,21-tetrazapentacyclo[11.8.0.02,11.04,9.015,19]henicosa-1(13),2(11),3,9-tetraene-14,20-dione
SMILESCN1CCc2nc3sc4c(c3cc2C1)NC(=O)C1CCCN1C4=O
InChIInChI=1S/C17H18N4O2S/c1-20-6-4-11-9(8-20)7-10-13-14(24-16(10)18-11)17(23)21-5-2-3-12(21)15(22)19-13/h7,12H,2-6,8H2,1H3,(H,19,22)
InChIKeyFFCQIZCDHLZHHI-UHFFFAOYSA-N
XLogP1.84
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-methyl-12-thia-6,10,15,21-tetrazapentacyclo[11.8.0.02,11.04,9.015,19]henicosa-1(13),2(11),3,9-tetraene-14,20-dione with MolForge

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Related Compounds

(7S)-14-methyl-17-thia-3,9,15-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-2,8-dione
CID 26415405
(7S)-12-methyl-14-(trifluoromethyl)-17-thia-3,9,15-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-2,8-dione
CID 26433456
2-[(6-methyl-15-thia-2,6,12-triazatetracyclo[8.5.0.03,8.011,14]pentadeca-1(10),2,8,11(14)-tetraen-13-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbaldehyde
CID 137141138
15-chloro-6-methyl-17-thia-2,6,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene
CID 11988211
(10S)-4-methyl-1,4,8-triazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-2,9-dione
CID 11447312
[2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 110240855
N-[(1R)-1-(1-adamantyl)ethyl]-3-amino-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 40810552
(7R)-12-amino-2,8-dioxo-14,16-dithia-3,9-diazatetracyclo[8.6.0.03,7.011,15]hexadeca-1(10),11(15),12-triene-13-carbonitrile
CID 57149708
3-(3-methyl-5-oxo-7H-pyrrolo[3,4-b]pyrazin-6-yl)piperidine-2,6-dione
CID 155219572
3-amino-N-(4-ethylphenyl)-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 20866585
3-amino-6-methyl-N-(3-methylphenyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 20866592
2-methyl-3,4-dihydro-1H-pyrido[4,3-b][1,6]naphthyridine
CID 4245605

Frequently Asked Questions

What is the IUPAC name of 6-methyl-12-thia-6,10,15,21-tetrazapentacyclo[11.8.0.02,11.04,9.015,19]henicosa-1(13),2(11),3,9-tetraene-14,20-dione?
The IUPAC name of 6-methyl-12-thia-6,10,15,21-tetrazapentacyclo[11.8.0.02,11.04,9.015,19]henicosa-1(13),2(11),3,9-tetraene-14,20-dione (CID 71834939) is 6-methyl-12-thia-6,10,15,21-tetrazapentacyclo[11.8.0.02,11.04,9.015,19]henicosa-1(13),2(11),3,9-tetraene-14,20-dione.
What is the SMILES notation for 6-methyl-12-thia-6,10,15,21-tetrazapentacyclo[11.8.0.02,11.04,9.015,19]henicosa-1(13),2(11),3,9-tetraene-14,20-dione?
The canonical SMILES for 6-methyl-12-thia-6,10,15,21-tetrazapentacyclo[11.8.0.02,11.04,9.015,19]henicosa-1(13),2(11),3,9-tetraene-14,20-dione is CN1CCc2nc3sc4c(c3cc2C1)NC(=O)C1CCCN1C4=O.
What is the InChIKey of 6-methyl-12-thia-6,10,15,21-tetrazapentacyclo[11.8.0.02,11.04,9.015,19]henicosa-1(13),2(11),3,9-tetraene-14,20-dione?
The InChIKey is FFCQIZCDHLZHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-20-6-4-11-9(8-20)7-10-13-14(24-16(10)18-11)17(23)21-5-2-3-12(21)15(22)19-13/h7,12H,2-6,8H2,1H3,(H,19,22).
What are the key properties of 6-methyl-12-thia-6,10,15,21-tetrazapentacyclo[11.8.0.02,11.04,9.015,19]henicosa-1(13),2(11),3,9-tetraene-14,20-dione?
6-methyl-12-thia-6,10,15,21-tetrazapentacyclo[11.8.0.02,11.04,9.015,19]henicosa-1(13),2(11),3,9-tetraene-14,20-dione has a molecular weight of 342.42 g/mol, XLogP of 1.84, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-12-thia-6,10,15,21-tetrazapentacyclo[11.8.0.02,11.04,9.015,19]henicosa-1(13),2(11),3,9-tetraene-14,20-dione is sourced from PubChem (CID 71834939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).