3-(2-chloro-[1]benzothiolo[2,3-b]pyrazin-3-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;ethane

C40H30ClN3S2 — CID 145390471

IUPAC3-(2-chloro-[1]benzothiolo[2,3-b]pyrazin-3-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;ethane
SMILESCC.CC.Clc1nc2c(nc1-n1c3ccccc3c3c4ccccc4c4c(sc5ccc6ccccc6c54)c31)sc1ccccc12
InChIInChI=1S/C36H18ClN3S2.2C2H6/c37-34-35(39-36-31(38-34)24-14-6-8-16-26(24)42-36)40-25-15-7-5-13-23(25)28-21-11-3-4-12-22(21)30-29-20-10-2-1-9-19(20)17-18-27(29)41-33(30)32(28)40;2*1-2/h1-18H;2*1-2H3
InChIKeyIGXAJPPEWUIESG-UHFFFAOYSA-N
MW652.29 g/mol
LogP13.32
Rot. Bonds1

About 3-(2-chloro-[1]benzothiolo[2,3-b]pyrazin-3-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;ethane

3-(2-chloro-[1]benzothiolo[2,3-b]pyrazin-3-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;ethane (PubChem CID 145390471) has the molecular formula C40H30ClN3S2 and a molecular weight of 652.29 g/mol. Its IUPAC name is 3-(2-chloro-[1]benzothiolo[2,3-b]pyrazin-3-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;ethane.

Molecular Properties

Compound Name3-(2-chloro-[1]benzothiolo[2,3-b]pyrazin-3-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;ethane
PubChem CID145390471
Molecular FormulaC40H30ClN3S2
Molecular Weight652.29 g/mol
Exact Mass651.16
IUPAC Name3-(2-chloro-[1]benzothiolo[2,3-b]pyrazin-3-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;ethane
SMILESCC.CC.Clc1nc2c(nc1-n1c3ccccc3c3c4ccccc4c4c(sc5ccc6ccccc6c54)c31)sc1ccccc12
InChIInChI=1S/C36H18ClN3S2.2C2H6/c37-34-35(39-36-31(38-34)24-14-6-8-16-26(24)42-36)40-25-15-7-5-13-23(25)28-21-11-3-4-12-22(21)30-29-20-10-2-1-9-19(20)17-18-27(29)41-33(30)32(28)40;2*1-2/h1-18H;2*1-2H3
InChIKeyIGXAJPPEWUIESG-UHFFFAOYSA-N
XLogP13.32
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.29
LogP ≤ 513.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(2-chloro-[1]benzothiolo[2,3-b]pyrazin-3-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;ethane with MolForge

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Related Compounds

3-[3-(4-chlorophenyl)quinoxalin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 138623869
24-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 130222384
(16E,17Z)-15-[2-chloro-7-ethenyl-6-[(Z)-prop-1-enyl]thieno[2,3-b]pyrazin-3-yl]-16,17-di(ethylidene)-12-thia-15-azahexacyclo[11.11.0.02,11.03,8.014,18.019,24]tetracosa-1(13),2(11),3,5,7,9,14(18),19,21,23-decaene;ethane
CID 145390836
3-(3-chloro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-(3-chlorophenanthro[9,10-b]pyrazin-2-yl)-7-phenyl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),19,21,23,25-tridecaene;3-(18-chloro-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 157155671
3-[2-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene
CID 138623862
18-(14-chloro-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-12-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 137421526
9-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 130222435
24-[2-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 130222633
4-benzo[c]carbazol-7-yl-2-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 130266224
24-[6-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)naphthalen-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 129038150
2-chloro-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 137421889
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,28-dithia-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene
CID 146610436

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-[1]benzothiolo[2,3-b]pyrazin-3-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;ethane?
The IUPAC name of 3-(2-chloro-[1]benzothiolo[2,3-b]pyrazin-3-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;ethane (CID 145390471) is 3-(2-chloro-[1]benzothiolo[2,3-b]pyrazin-3-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;ethane.
What is the SMILES notation for 3-(2-chloro-[1]benzothiolo[2,3-b]pyrazin-3-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;ethane?
The canonical SMILES for 3-(2-chloro-[1]benzothiolo[2,3-b]pyrazin-3-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;ethane is CC.CC.Clc1nc2c(nc1-n1c3ccccc3c3c4ccccc4c4c(sc5ccc6ccccc6c54)c31)sc1ccccc12.
What is the InChIKey of 3-(2-chloro-[1]benzothiolo[2,3-b]pyrazin-3-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;ethane?
The InChIKey is IGXAJPPEWUIESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H18ClN3S2.2C2H6/c37-34-35(39-36-31(38-34)24-14-6-8-16-26(24)42-36)40-25-15-7-5-13-23(25)28-21-11-3-4-12-22(21)30-29-20-10-2-1-9-19(20)17-18-27(29)41-33(30)32(28)40;2*1-2/h1-18H;2*1-2H3.
What are the key properties of 3-(2-chloro-[1]benzothiolo[2,3-b]pyrazin-3-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;ethane?
3-(2-chloro-[1]benzothiolo[2,3-b]pyrazin-3-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;ethane has a molecular weight of 652.29 g/mol, XLogP of 13.32, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-[1]benzothiolo[2,3-b]pyrazin-3-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;ethane is sourced from PubChem (CID 145390471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).