6,20-dimethoxy-13-phenyl-3,23-dithia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11,13,15(25),16(24),17(22),18,20-undecaene

C30H19NO2S2 — CID 167209692

IUPAC6,20-dimethoxy-13-phenyl-3,23-dithia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11,13,15(25),16(24),17(22),18,20-undecaene
SMILESCOc1ccc2c(c1)sc1c2c2cc(-c3ccccc3)cc3c4c5ccc(OC)cc5sc4n1c23
InChIInChI=1S/C30H19NO2S2/c1-32-18-8-10-20-24(14-18)34-29-26(20)22-12-17(16-6-4-3-5-7-16)13-23-27-21-11-9-19(33-2)15-25(21)35-30(27)31(29)28(22)23/h3-15H,1-2H3
InChIKeySWTHBHJIZJFRTH-UHFFFAOYSA-N
MW489.62 g/mol
LogP8.95
Rot. Bonds3

About 6,20-dimethoxy-13-phenyl-3,23-dithia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11,13,15(25),16(24),17(22),18,20-undecaene

6,20-dimethoxy-13-phenyl-3,23-dithia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11,13,15(25),16(24),17(22),18,20-undecaene (PubChem CID 167209692) has the molecular formula C30H19NO2S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 6,20-dimethoxy-13-phenyl-3,23-dithia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11,13,15(25),16(24),17(22),18,20-undecaene.

Molecular Properties

Compound Name6,20-dimethoxy-13-phenyl-3,23-dithia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11,13,15(25),16(24),17(22),18,20-undecaene
PubChem CID167209692
Molecular FormulaC30H19NO2S2
Molecular Weight489.62 g/mol
Exact Mass489.09
IUPAC Name6,20-dimethoxy-13-phenyl-3,23-dithia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11,13,15(25),16(24),17(22),18,20-undecaene
SMILESCOc1ccc2c(c1)sc1c2c2cc(-c3ccccc3)cc3c4c5ccc(OC)cc5sc4n1c23
InChIInChI=1S/C30H19NO2S2/c1-32-18-8-10-20-24(14-18)34-29-26(20)22-12-17(16-6-4-3-5-7-16)13-23-27-21-11-9-19(33-2)15-25(21)35-30(27)31(29)28(22)23/h3-15H,1-2H3
InChIKeySWTHBHJIZJFRTH-UHFFFAOYSA-N
XLogP8.95
TPSA22.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6,20-dimethoxy-13-phenyl-3,23-dithia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11,13,15(25),16(24),17(22),18,20-undecaene with MolForge

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Related Compounds

2-(2-chloro-6-methoxy-1-benzothiophen-3-yl)-6-(2-chloro-6-methyl-1-benzothiophen-3-yl)-4-phenylaniline;6-methoxy-20-methyl-13-phenyl-3,23-dithia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11,13,15(25),16(24),17(22),18,20-undecaene
CID 167710660
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
6,20-dimethoxy-13-phenyl-9,17-dioxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene
CID 167209764
6-methoxy-2,3-diphenyl-1-benzothiophene
CID 13013583
10-(20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaen-10-yl)-20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaene
CID 167072125
11,12-dimethoxy-6,17-bis(4-phenylphenyl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4(9),5,7,10,12,14(19),15,17-nonaene
CID 164933466
1-[4-(4-methoxyphenyl)phenyl]-3,5-diphenylbenzene
CID 176774050
21,43-diphenyl-10,32-dithia-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.011,16.028,40.031,39.033,38.041,45.023,46]hexatetraconta-1(45),2,4(24),6(18),7,9(17),11,13,15,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaene
CID 169289754
8,13,22-tris(3,5-ditert-butylphenyl)-32-thia-1,4-diazadecacyclo[18.13.1.14,11.02,19.03,16.05,10.024,34.025,33.026,31.015,35]pentatriaconta-2(19),3(16),5(10),6,8,11,13,15(35),17,20(34),21,23,25(33),26,28,30-hexadecaene
CID 177285927
5-methoxy-16-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene
CID 118915697
1,3-dimethoxy-5-phenylbenzene
CID 11469945
9-methoxy-[1]benzothiolo[3,2-c]chromen-6-one
CID 54450197

Frequently Asked Questions

What is the IUPAC name of 6,20-dimethoxy-13-phenyl-3,23-dithia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11,13,15(25),16(24),17(22),18,20-undecaene?
The IUPAC name of 6,20-dimethoxy-13-phenyl-3,23-dithia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11,13,15(25),16(24),17(22),18,20-undecaene (CID 167209692) is 6,20-dimethoxy-13-phenyl-3,23-dithia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11,13,15(25),16(24),17(22),18,20-undecaene.
What is the SMILES notation for 6,20-dimethoxy-13-phenyl-3,23-dithia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11,13,15(25),16(24),17(22),18,20-undecaene?
The canonical SMILES for 6,20-dimethoxy-13-phenyl-3,23-dithia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11,13,15(25),16(24),17(22),18,20-undecaene is COc1ccc2c(c1)sc1c2c2cc(-c3ccccc3)cc3c4c5ccc(OC)cc5sc4n1c23.
What is the InChIKey of 6,20-dimethoxy-13-phenyl-3,23-dithia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11,13,15(25),16(24),17(22),18,20-undecaene?
The InChIKey is SWTHBHJIZJFRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19NO2S2/c1-32-18-8-10-20-24(14-18)34-29-26(20)22-12-17(16-6-4-3-5-7-16)13-23-27-21-11-9-19(33-2)15-25(21)35-30(27)31(29)28(22)23/h3-15H,1-2H3.
What are the key properties of 6,20-dimethoxy-13-phenyl-3,23-dithia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11,13,15(25),16(24),17(22),18,20-undecaene?
6,20-dimethoxy-13-phenyl-3,23-dithia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11,13,15(25),16(24),17(22),18,20-undecaene has a molecular weight of 489.62 g/mol, XLogP of 8.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,20-dimethoxy-13-phenyl-3,23-dithia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11,13,15(25),16(24),17(22),18,20-undecaene is sourced from PubChem (CID 167209692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).