(1S)-6-methylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one

C17H15N5OS — CID 1483345

IUPAC(1S)-6-methylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one
SMILESCSc1nc2ncc3c(n2n1)C[C@H]1c2ccccc2CCN1C3=O
InChIInChI=1S/C17H15N5OS/c1-24-17-19-16-18-9-12-14(22(16)20-17)8-13-11-5-3-2-4-10(11)6-7-21(13)15(12)23/h2-5,9,13H,6-8H2,1H3/t13-/m0/s1
InChIKeyQKKZPMPTHPMAAD-ZDUSSCGKSA-N
MW337.41 g/mol
LogP2.14
Rot. Bonds1

About (1S)-6-methylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one

(1S)-6-methylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one (PubChem CID 1483345) has the molecular formula C17H15N5OS and a molecular weight of 337.41 g/mol. Its IUPAC name is (1S)-6-methylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one.

Molecular Properties

Compound Name(1S)-6-methylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one
PubChem CID1483345
Molecular FormulaC17H15N5OS
Molecular Weight337.41 g/mol
Exact Mass337.10
IUPAC Name(1S)-6-methylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one
SMILESCSc1nc2ncc3c(n2n1)C[C@H]1c2ccccc2CCN1C3=O
InChIInChI=1S/C17H15N5OS/c1-24-17-19-16-18-9-12-14(22(16)20-17)8-13-11-5-3-2-4-10(11)6-7-21(13)15(12)23/h2-5,9,13H,6-8H2,1H3/t13-/m0/s1
InChIKeyQKKZPMPTHPMAAD-ZDUSSCGKSA-N
XLogP2.14
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S)-6-methylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one with MolForge

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Related Compounds

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1-azatetracyclo[9.8.0.03,8.012,17]nonadeca-3,5,7,12,14,16-hexaen-2-one
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1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-4-one
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1,6,7,11b-tetrahydrobenzo[a]quinolizine-2,4-dione
CID 3702529
18,19-dimethoxy-6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one
CID 3326054
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(1R)-4,5-dimethoxy-15-methyl-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one
CID 1481776
(13aR)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 821470
2-ethylsulfanyl-8-(4-methylphenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
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2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
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Frequently Asked Questions

What is the IUPAC name of (1S)-6-methylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one?
The IUPAC name of (1S)-6-methylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one (CID 1483345) is (1S)-6-methylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one.
What is the SMILES notation for (1S)-6-methylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one?
The canonical SMILES for (1S)-6-methylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one is CSc1nc2ncc3c(n2n1)C[C@H]1c2ccccc2CCN1C3=O.
What is the InChIKey of (1S)-6-methylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one?
The InChIKey is QKKZPMPTHPMAAD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H15N5OS/c1-24-17-19-16-18-9-12-14(22(16)20-17)8-13-11-5-3-2-4-10(11)6-7-21(13)15(12)23/h2-5,9,13H,6-8H2,1H3/t13-/m0/s1.
What are the key properties of (1S)-6-methylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one?
(1S)-6-methylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one has a molecular weight of 337.41 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6-methylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one is sourced from PubChem (CID 1483345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).