10,10-dimethyl-14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

C21H17NS — CID 145348003

IUPAC10,10-dimethyl-14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)Sc1ccccc1N3
InChIInChI=1S/C21H17NS/c1-21(2)15-8-4-3-7-13(15)14-11-18-20(12-16(14)21)23-19-10-6-5-9-17(19)22-18/h3-12,22H,1-2H3
InChIKeyHTWIHMXVEUGCNL-UHFFFAOYSA-N
MW315.44 g/mol
LogP6.20
Rot. Bonds

About 10,10-dimethyl-14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

10,10-dimethyl-14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (PubChem CID 145348003) has the molecular formula C21H17NS and a molecular weight of 315.44 g/mol. Its IUPAC name is 10,10-dimethyl-14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.

Molecular Properties

Compound Name10,10-dimethyl-14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
PubChem CID145348003
Molecular FormulaC21H17NS
Molecular Weight315.44 g/mol
Exact Mass315.11
IUPAC Name10,10-dimethyl-14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)Sc1ccccc1N3
InChIInChI=1S/C21H17NS/c1-21(2)15-8-4-3-7-13(15)14-11-18-20(12-16(14)21)23-19-10-6-5-9-17(19)22-18/h3-12,22H,1-2H3
InChIKeyHTWIHMXVEUGCNL-UHFFFAOYSA-N
XLogP6.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.44
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 10,10-dimethyl-14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene with MolForge

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Related Compounds

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CID 145441815
14,14-dimethyl-7H-chromeno[2,3-b]phenothiazine
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2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene]
CID 71249632
ethane;10H-phenothiazine
CID 90730014
10,10-dimethylspiro[14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-fluorene]
CID 146268279
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CID 10616877
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CID 611628
copper;10H-phenothiazine;hydrochloride
CID 70634229
6-methylidene-5H-benzo[b][1,4]benzothiazepine
CID 4227223
9,9-dimethylfluoren-2-amine;sulfane
CID 142283327
11,11,19,19-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaene
CID 66805182

Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The IUPAC name of 10,10-dimethyl-14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (CID 145348003) is 10,10-dimethyl-14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.
What is the SMILES notation for 10,10-dimethyl-14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The canonical SMILES for 10,10-dimethyl-14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is CC1(C)c2ccccc2-c2cc3c(cc21)Sc1ccccc1N3.
What is the InChIKey of 10,10-dimethyl-14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The InChIKey is HTWIHMXVEUGCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NS/c1-21(2)15-8-4-3-7-13(15)14-11-18-20(12-16(14)21)23-19-10-6-5-9-17(19)22-18/h3-12,22H,1-2H3.
What are the key properties of 10,10-dimethyl-14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
10,10-dimethyl-14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene has a molecular weight of 315.44 g/mol, XLogP of 6.20, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dimethyl-14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is sourced from PubChem (CID 145348003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).