20-methoxy-6-methyl-9,23-dithia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene

C24H15NOS2 — CID 167615178

IUPAC20-methoxy-6-methyl-9,23-dithia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene
SMILESCOc1ccc2c(c1)sc1c2c2cccc3c4sc5cc(C)ccc5c4n1c32
InChIInChI=1S/C24H15NOS2/c1-12-6-8-15-18(10-12)27-23-17-5-3-4-16-20-14-9-7-13(26-2)11-19(14)28-24(20)25(21(16)17)22(15)23/h3-11H,1-2H3
InChIKeyNNAHKUGRNCZEER-UHFFFAOYSA-N
MW397.52 g/mol
LogP7.58
Rot. Bonds1

About 20-methoxy-6-methyl-9,23-dithia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene

20-methoxy-6-methyl-9,23-dithia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene (PubChem CID 167615178) has the molecular formula C24H15NOS2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 20-methoxy-6-methyl-9,23-dithia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene.

Molecular Properties

Compound Name20-methoxy-6-methyl-9,23-dithia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene
PubChem CID167615178
Molecular FormulaC24H15NOS2
Molecular Weight397.52 g/mol
Exact Mass397.06
IUPAC Name20-methoxy-6-methyl-9,23-dithia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene
SMILESCOc1ccc2c(c1)sc1c2c2cccc3c4sc5cc(C)ccc5c4n1c32
InChIInChI=1S/C24H15NOS2/c1-12-6-8-15-18(10-12)27-23-17-5-3-4-16-20-14-9-7-13(26-2)11-19(14)28-24(20)25(21(16)17)22(15)23/h3-11H,1-2H3
InChIKeyNNAHKUGRNCZEER-UHFFFAOYSA-N
XLogP7.58
TPSA13.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 20-methoxy-6-methyl-9,23-dithia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-methoxy-6-methyl-9,23-dithia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene?
The IUPAC name of 20-methoxy-6-methyl-9,23-dithia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene (CID 167615178) is 20-methoxy-6-methyl-9,23-dithia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene.
What is the SMILES notation for 20-methoxy-6-methyl-9,23-dithia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene?
The canonical SMILES for 20-methoxy-6-methyl-9,23-dithia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene is COc1ccc2c(c1)sc1c2c2cccc3c4sc5cc(C)ccc5c4n1c32.
What is the InChIKey of 20-methoxy-6-methyl-9,23-dithia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene?
The InChIKey is NNAHKUGRNCZEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15NOS2/c1-12-6-8-15-18(10-12)27-23-17-5-3-4-16-20-14-9-7-13(26-2)11-19(14)28-24(20)25(21(16)17)22(15)23/h3-11H,1-2H3.
What are the key properties of 20-methoxy-6-methyl-9,23-dithia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene?
20-methoxy-6-methyl-9,23-dithia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene has a molecular weight of 397.52 g/mol, XLogP of 7.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 20-methoxy-6-methyl-9,23-dithia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene is sourced from PubChem (CID 167615178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).