13,14-diethyl-3-thia-1,11-diazapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8,11,13,15,17,19-nonaene

C21H18N2S — CID 163586837

IUPAC13,14-diethyl-3-thia-1,11-diazapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8,11,13,15,17,19-nonaene
SMILESCCc1c(CC)c2nc3c4ccccc4sc3n2c2ccccc12
InChIInChI=1S/C21H18N2S/c1-3-13-14(4-2)20-22-19-16-10-6-8-12-18(16)24-21(19)23(20)17-11-7-5-9-15(13)17/h5-12H,3-4H2,1-2H3
InChIKeyGMEMHAZGDFRQCS-UHFFFAOYSA-N
MW330.46 g/mol
LogP5.98
Rot. Bonds2

About 13,14-diethyl-3-thia-1,11-diazapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8,11,13,15,17,19-nonaene

13,14-diethyl-3-thia-1,11-diazapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8,11,13,15,17,19-nonaene (PubChem CID 163586837) has the molecular formula C21H18N2S and a molecular weight of 330.46 g/mol. Its IUPAC name is 13,14-diethyl-3-thia-1,11-diazapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8,11,13,15,17,19-nonaene.

Molecular Properties

Compound Name13,14-diethyl-3-thia-1,11-diazapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8,11,13,15,17,19-nonaene
PubChem CID163586837
Molecular FormulaC21H18N2S
Molecular Weight330.46 g/mol
Exact Mass330.12
IUPAC Name13,14-diethyl-3-thia-1,11-diazapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8,11,13,15,17,19-nonaene
SMILESCCc1c(CC)c2nc3c4ccccc4sc3n2c2ccccc12
InChIInChI=1S/C21H18N2S/c1-3-13-14(4-2)20-22-19-16-10-6-8-12-18(16)24-21(19)23(20)17-11-7-5-9-15(13)17/h5-12H,3-4H2,1-2H3
InChIKeyGMEMHAZGDFRQCS-UHFFFAOYSA-N
XLogP5.98
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.46
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 13,14-diethyl-3-thia-1,11-diazapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8,11,13,15,17,19-nonaene with MolForge

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Related Compounds

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CID 132915926
4-bromo-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 132915932
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2-tert-butyl-3-ethyl-1-benzothiophene
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ethane;2-methyl-[1]benzothiolo[3,2-b]pyridine
CID 145072070
9-ethyl-12-methyl-8,10-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene
CID 122427041
carbazol-9-yl(triethyl)silane
CID 102235199
3-ethyl-1-benzothiophene-2-carbaldehyde
CID 82374273
4-[10-(4-phenylphenyl)anthracen-9-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 134389004
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CID 174218515

Frequently Asked Questions

What is the IUPAC name of 13,14-diethyl-3-thia-1,11-diazapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8,11,13,15,17,19-nonaene?
The IUPAC name of 13,14-diethyl-3-thia-1,11-diazapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8,11,13,15,17,19-nonaene (CID 163586837) is 13,14-diethyl-3-thia-1,11-diazapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8,11,13,15,17,19-nonaene.
What is the SMILES notation for 13,14-diethyl-3-thia-1,11-diazapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8,11,13,15,17,19-nonaene?
The canonical SMILES for 13,14-diethyl-3-thia-1,11-diazapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8,11,13,15,17,19-nonaene is CCc1c(CC)c2nc3c4ccccc4sc3n2c2ccccc12.
What is the InChIKey of 13,14-diethyl-3-thia-1,11-diazapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8,11,13,15,17,19-nonaene?
The InChIKey is GMEMHAZGDFRQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2S/c1-3-13-14(4-2)20-22-19-16-10-6-8-12-18(16)24-21(19)23(20)17-11-7-5-9-15(13)17/h5-12H,3-4H2,1-2H3.
What are the key properties of 13,14-diethyl-3-thia-1,11-diazapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8,11,13,15,17,19-nonaene?
13,14-diethyl-3-thia-1,11-diazapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8,11,13,15,17,19-nonaene has a molecular weight of 330.46 g/mol, XLogP of 5.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13,14-diethyl-3-thia-1,11-diazapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8,11,13,15,17,19-nonaene is sourced from PubChem (CID 163586837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).