18-methyl-14-pyrimidin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene

C23H15N3S — CID 121287181

IUPAC18-methyl-14-pyrimidin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
SMILESCc1ccc2c(c1)c1c3c(ccc1n2-c1ncccn1)sc1ccccc13
InChIInChI=1S/C23H15N3S/c1-14-7-8-17-16(13-14)21-18(26(17)23-24-11-4-12-25-23)9-10-20-22(21)15-5-2-3-6-19(15)27-20/h2-13H,1H3
InChIKeyYRZZIMNUQDDEQZ-UHFFFAOYSA-N
MW365.46 g/mol
LogP6.25
Rot. Bonds1

About 18-methyl-14-pyrimidin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene

18-methyl-14-pyrimidin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene (PubChem CID 121287181) has the molecular formula C23H15N3S and a molecular weight of 365.46 g/mol. Its IUPAC name is 18-methyl-14-pyrimidin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene.

Molecular Properties

Compound Name18-methyl-14-pyrimidin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
PubChem CID121287181
Molecular FormulaC23H15N3S
Molecular Weight365.46 g/mol
Exact Mass365.10
IUPAC Name18-methyl-14-pyrimidin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
SMILESCc1ccc2c(c1)c1c3c(ccc1n2-c1ncccn1)sc1ccccc13
InChIInChI=1S/C23H15N3S/c1-14-7-8-17-16(13-14)21-18(26(17)23-24-11-4-12-25-23)9-10-20-22(21)15-5-2-3-6-19(15)27-20/h2-13H,1H3
InChIKeyYRZZIMNUQDDEQZ-UHFFFAOYSA-N
XLogP6.25
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.46
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 18-methyl-14-pyrimidin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene with MolForge

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Related Compounds

14-pyrimidin-2-yl-18-(1,3,5-triazin-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 155257312
14-phenyl-18-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 122593675
14-phenyl-18-(4-phenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 122593601
14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-methylphenyl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 170267822
19-(4-methyl-2-pyridinyl)-10-thia-15-azaheptacyclo[13.10.1.02,14.03,11.04,9.016,21.022,26]hexacosa-1(25),2(14),3(11),4,6,8,12,16(21),17,19,22(26),23-dodecaene
CID 164803136
3-(3-methylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridine
CID 165160549
9-(8-carbazol-9-yldibenzothiophen-1-yl)-3-methylcarbazole
CID 126754707
14-[4-[4-[4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]phenyl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 167193395
31-phenyl-26-thia-5,8,31-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.019,27.020,25]hentriaconta-1(17),2,4,6,9,11,13,15,18(30),19(27),20,22,24,28-tetradecaene
CID 140956564
18-carbazol-9-yl-14-naphthalen-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 122593667
9-[4,6-bis(3-methylcarbazol-9-yl)-1,3,5-triazin-2-yl]-3-methylcarbazole
CID 155367112
14-[3,5-dimethyl-4-[10-(2,4,6-trimethylphenyl)boranthren-5-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 153276159

Frequently Asked Questions

What is the IUPAC name of 18-methyl-14-pyrimidin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?
The IUPAC name of 18-methyl-14-pyrimidin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene (CID 121287181) is 18-methyl-14-pyrimidin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene.
What is the SMILES notation for 18-methyl-14-pyrimidin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?
The canonical SMILES for 18-methyl-14-pyrimidin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene is Cc1ccc2c(c1)c1c3c(ccc1n2-c1ncccn1)sc1ccccc13.
What is the InChIKey of 18-methyl-14-pyrimidin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?
The InChIKey is YRZZIMNUQDDEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3S/c1-14-7-8-17-16(13-14)21-18(26(17)23-24-11-4-12-25-23)9-10-20-22(21)15-5-2-3-6-19(15)27-20/h2-13H,1H3.
What are the key properties of 18-methyl-14-pyrimidin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?
18-methyl-14-pyrimidin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene has a molecular weight of 365.46 g/mol, XLogP of 6.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-methyl-14-pyrimidin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene is sourced from PubChem (CID 121287181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).