7-chloro-3-methoxy-6-(7-methylnaphthalen-2-yl)-[1]benzothiolo[2,3-b]indole;1-deuteriopropan-2-one;methane;6-methoxy-21-methyl-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene

C56H45ClN2O3S2 — CID 167604959

IUPAC7-chloro-3-methoxy-6-(7-methylnaphthalen-2-yl)-[1]benzothiolo[2,3-b]indole;1-deuteriopropan-2-one;methane;6-methoxy-21-methyl-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene
SMILESC.COc1ccc2c(c1)sc1c2c2cccc(Cl)c2n1-c1ccc2ccc(C)cc2c1.COc1ccc2c(c1)sc1c2c2cccc3c4cc5ccc(C)cc5cc4n1c32.[2H]CC(C)=O
InChIInChI=1S/C26H18ClNOS.C26H17NOS.C3H6O.CH4/c1-15-6-7-16-8-9-18(13-17(16)12-15)28-25-21(4-3-5-22(25)27)24-20-11-10-19(29-2)14-23(20)30-26(24)28;1-14-6-7-15-11-21-18-4-3-5-20-24-19-9-8-17(28-2)13-23(19)29-26(24)27(25(18)20)22(21)12-16(15)10-14;1-3(2)4;/h3-14H,1-2H3;3-13H,1-2H3;1-2H3;1H4/i;;1D;
InChIKeyKGILIRZRFDEQSJ-XZVVQQHRSA-N
MW894.58 g/mol
LogP16.88
Rot. Bonds4

About 7-chloro-3-methoxy-6-(7-methylnaphthalen-2-yl)-[1]benzothiolo[2,3-b]indole;1-deuteriopropan-2-one;methane;6-methoxy-21-methyl-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene

7-chloro-3-methoxy-6-(7-methylnaphthalen-2-yl)-[1]benzothiolo[2,3-b]indole;1-deuteriopropan-2-one;methane;6-methoxy-21-methyl-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene (PubChem CID 167604959) has the molecular formula C56H45ClN2O3S2 and a molecular weight of 894.58 g/mol. Its IUPAC name is 7-chloro-3-methoxy-6-(7-methylnaphthalen-2-yl)-[1]benzothiolo[2,3-b]indole;1-deuteriopropan-2-one;methane;6-methoxy-21-methyl-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene.

Molecular Properties

Compound Name7-chloro-3-methoxy-6-(7-methylnaphthalen-2-yl)-[1]benzothiolo[2,3-b]indole;1-deuteriopropan-2-one;methane;6-methoxy-21-methyl-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene
PubChem CID167604959
Molecular FormulaC56H45ClN2O3S2
Molecular Weight894.58 g/mol
Exact Mass893.26
IUPAC Name7-chloro-3-methoxy-6-(7-methylnaphthalen-2-yl)-[1]benzothiolo[2,3-b]indole;1-deuteriopropan-2-one;methane;6-methoxy-21-methyl-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene
SMILESC.COc1ccc2c(c1)sc1c2c2cccc(Cl)c2n1-c1ccc2ccc(C)cc2c1.COc1ccc2c(c1)sc1c2c2cccc3c4cc5ccc(C)cc5cc4n1c32.[2H]CC(C)=O
InChIInChI=1S/C26H18ClNOS.C26H17NOS.C3H6O.CH4/c1-15-6-7-16-8-9-18(13-17(16)12-15)28-25-21(4-3-5-22(25)27)24-20-11-10-19(29-2)14-23(20)30-26(24)28;1-14-6-7-15-11-21-18-4-3-5-20-24-19-9-8-17(28-2)13-23(19)29-26(24)27(25(18)20)22(21)12-16(15)10-14;1-3(2)4;/h3-14H,1-2H3;3-13H,1-2H3;1-2H3;1H4/i;;1D;
InChIKeyKGILIRZRFDEQSJ-XZVVQQHRSA-N
XLogP16.88
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.58
LogP ≤ 516.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-chloro-3-methoxy-6-(7-methylnaphthalen-2-yl)-[1]benzothiolo[2,3-b]indole;1-deuteriopropan-2-one;methane;6-methoxy-21-methyl-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene with MolForge

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Related Compounds

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
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
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
(2,6-dimethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 3284691
3-chloro-N-(3-chloro-2-methylphenyl)-6-methoxy-1-benzothiophene-2-carboxamide
CID 1013923
2-(2-chloro-6-methoxy-1-benzothiophen-3-yl)-6-(2-chloro-6-methyl-1-benzothiophen-3-yl)aniline
CID 167581161
3-chloro-6-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 4514238
9-(4-methoxyphenyl)-2,7-dimethylcarbazole
CID 129212267
6-chloro-9-methoxy-10,10-dimethyl-5-(7-methylnaphthalen-2-yl)indeno[1,2-b]indole
CID 167643442
10-methoxy-2-methylnaphtho[2,3-c]thiochromen-6-one
CID 10638367
N-(3-acetamidophenyl)-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
CID 2225268
2-methoxy-6-methylnaphthalene;2-methylnaphthalene
CID 161453855

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-methoxy-6-(7-methylnaphthalen-2-yl)-[1]benzothiolo[2,3-b]indole;1-deuteriopropan-2-one;methane;6-methoxy-21-methyl-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene?
The IUPAC name of 7-chloro-3-methoxy-6-(7-methylnaphthalen-2-yl)-[1]benzothiolo[2,3-b]indole;1-deuteriopropan-2-one;methane;6-methoxy-21-methyl-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene (CID 167604959) is 7-chloro-3-methoxy-6-(7-methylnaphthalen-2-yl)-[1]benzothiolo[2,3-b]indole;1-deuteriopropan-2-one;methane;6-methoxy-21-methyl-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene.
What is the SMILES notation for 7-chloro-3-methoxy-6-(7-methylnaphthalen-2-yl)-[1]benzothiolo[2,3-b]indole;1-deuteriopropan-2-one;methane;6-methoxy-21-methyl-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene?
The canonical SMILES for 7-chloro-3-methoxy-6-(7-methylnaphthalen-2-yl)-[1]benzothiolo[2,3-b]indole;1-deuteriopropan-2-one;methane;6-methoxy-21-methyl-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene is C.COc1ccc2c(c1)sc1c2c2cccc(Cl)c2n1-c1ccc2ccc(C)cc2c1.COc1ccc2c(c1)sc1c2c2cccc3c4cc5ccc(C)cc5cc4n1c32.[2H]CC(C)=O.
What is the InChIKey of 7-chloro-3-methoxy-6-(7-methylnaphthalen-2-yl)-[1]benzothiolo[2,3-b]indole;1-deuteriopropan-2-one;methane;6-methoxy-21-methyl-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene?
The InChIKey is KGILIRZRFDEQSJ-XZVVQQHRSA-N. The full InChI is InChI=1S/C26H18ClNOS.C26H17NOS.C3H6O.CH4/c1-15-6-7-16-8-9-18(13-17(16)12-15)28-25-21(4-3-5-22(25)27)24-20-11-10-19(29-2)14-23(20)30-26(24)28;1-14-6-7-15-11-21-18-4-3-5-20-24-19-9-8-17(28-2)13-23(19)29-26(24)27(25(18)20)22(21)12-16(15)10-14;1-3(2)4;/h3-14H,1-2H3;3-13H,1-2H3;1-2H3;1H4/i;;1D;.
What are the key properties of 7-chloro-3-methoxy-6-(7-methylnaphthalen-2-yl)-[1]benzothiolo[2,3-b]indole;1-deuteriopropan-2-one;methane;6-methoxy-21-methyl-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene?
7-chloro-3-methoxy-6-(7-methylnaphthalen-2-yl)-[1]benzothiolo[2,3-b]indole;1-deuteriopropan-2-one;methane;6-methoxy-21-methyl-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene has a molecular weight of 894.58 g/mol, XLogP of 16.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-methoxy-6-(7-methylnaphthalen-2-yl)-[1]benzothiolo[2,3-b]indole;1-deuteriopropan-2-one;methane;6-methoxy-21-methyl-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene is sourced from PubChem (CID 167604959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).