7-[2-carboxy-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-3-(trifluoromethyl)thieno[2,3-c]pyridin-7-yl]-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-3-(trifluoromethyl)thieno[2,3-c]pyridine-2-carboxylic acid

C76H48F6N8O8S6 — CID 89349828

IUPAC7-[2-carboxy-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-3-(trifluoromethyl)thieno[2,3-c]pyridin-7-yl]-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-3-(trifluoromethyl)thieno[2,3-c]pyridine-2-carboxylic acid
SMILESO=C(O)c1sc2c(-c3nc(-c4sc(-c5ccc(-c6ccc7c(c6)N(c6ccccc6)C6CCCC76)c6nsnc56)c5c4OCCO5)cc4c(C(F)(F)F)c(C(=O)O)sc34)nc(-c3sc(-c4ccc(-c5ccc6c(c5)N(c5ccccc5)C5CCCC65)c5nsnc45)c4c3OCCO4)cc2c1C(F)(F)F
InChIInChI=1S/C76H48F6N8O8S6/c77-75(78,79)53-45-31-47(69-63-61(95-25-27-97-63)67(101-69)43-23-21-37(55-57(43)87-103-85-55)33-17-19-41-39-13-7-15-49(39)89(51(41)29-33)35-9-3-1-4-10-35)83-59(65(45)99-71(53)73(91)92)60-66-46(54(76(80,81)82)72(100-66)74(93)94)32-48(84-60)70-64-62(96-26-28-98-64)68(102-70)44-24-22-38(56-58(44)88-104-86-56)34-18-20-42-40-14-8-16-50(40)90(52(42)30-34)36-11-5-2-6-12-36/h1-6,9-12,17-24,29-32,39-40,49-50H,7-8,13-16,25-28H2,(H,91,92)(H,93,94)
InChIKeyILJKURMJDCQDII-UHFFFAOYSA-N
MW1507.66 g/mol
LogP21.26
Rot. Bonds11

About 7-[2-carboxy-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-3-(trifluoromethyl)thieno[2,3-c]pyridin-7-yl]-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-3-(trifluoromethyl)thieno[2,3-c]pyridine-2-carboxylic acid

7-[2-carboxy-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-3-(trifluoromethyl)thieno[2,3-c]pyridin-7-yl]-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-3-(trifluoromethyl)thieno[2,3-c]pyridine-2-carboxylic acid (PubChem CID 89349828) has the molecular formula C76H48F6N8O8S6 and a molecular weight of 1507.66 g/mol. Its IUPAC name is 7-[2-carboxy-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-3-(trifluoromethyl)thieno[2,3-c]pyridin-7-yl]-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-3-(trifluoromethyl)thieno[2,3-c]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name7-[2-carboxy-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-3-(trifluoromethyl)thieno[2,3-c]pyridin-7-yl]-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-3-(trifluoromethyl)thieno[2,3-c]pyridine-2-carboxylic acid
PubChem CID89349828
Molecular FormulaC76H48F6N8O8S6
Molecular Weight1507.66 g/mol
Exact Mass1506.18
IUPAC Name7-[2-carboxy-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-3-(trifluoromethyl)thieno[2,3-c]pyridin-7-yl]-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-3-(trifluoromethyl)thieno[2,3-c]pyridine-2-carboxylic acid
SMILESO=C(O)c1sc2c(-c3nc(-c4sc(-c5ccc(-c6ccc7c(c6)N(c6ccccc6)C6CCCC76)c6nsnc56)c5c4OCCO5)cc4c(C(F)(F)F)c(C(=O)O)sc34)nc(-c3sc(-c4ccc(-c5ccc6c(c5)N(c5ccccc5)C5CCCC65)c5nsnc45)c4c3OCCO4)cc2c1C(F)(F)F
InChIInChI=1S/C76H48F6N8O8S6/c77-75(78,79)53-45-31-47(69-63-61(95-25-27-97-63)67(101-69)43-23-21-37(55-57(43)87-103-85-55)33-17-19-41-39-13-7-15-49(39)89(51(41)29-33)35-9-3-1-4-10-35)83-59(65(45)99-71(53)73(91)92)60-66-46(54(76(80,81)82)72(100-66)74(93)94)32-48(84-60)70-64-62(96-26-28-98-64)68(102-70)44-24-22-38(56-58(44)88-104-86-56)34-18-20-42-40-14-8-16-50(40)90(52(42)30-34)36-11-5-2-6-12-36/h1-6,9-12,17-24,29-32,39-40,49-50H,7-8,13-16,25-28H2,(H,91,92)(H,93,94)
InChIKeyILJKURMJDCQDII-UHFFFAOYSA-N
XLogP21.26
TPSA195.34 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001507.66
LogP ≤ 521.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Analyze 7-[2-carboxy-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-3-(trifluoromethyl)thieno[2,3-c]pyridin-7-yl]-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-3-(trifluoromethyl)thieno[2,3-c]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-carboxy-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-3-(trifluoromethyl)thieno[2,3-c]pyridin-7-yl]-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-3-(trifluoromethyl)thieno[2,3-c]pyridine-2-carboxylic acid?
The IUPAC name of 7-[2-carboxy-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-3-(trifluoromethyl)thieno[2,3-c]pyridin-7-yl]-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-3-(trifluoromethyl)thieno[2,3-c]pyridine-2-carboxylic acid (CID 89349828) is 7-[2-carboxy-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-3-(trifluoromethyl)thieno[2,3-c]pyridin-7-yl]-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-3-(trifluoromethyl)thieno[2,3-c]pyridine-2-carboxylic acid.
What is the SMILES notation for 7-[2-carboxy-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-3-(trifluoromethyl)thieno[2,3-c]pyridin-7-yl]-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-3-(trifluoromethyl)thieno[2,3-c]pyridine-2-carboxylic acid?
The canonical SMILES for 7-[2-carboxy-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-3-(trifluoromethyl)thieno[2,3-c]pyridin-7-yl]-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-3-(trifluoromethyl)thieno[2,3-c]pyridine-2-carboxylic acid is O=C(O)c1sc2c(-c3nc(-c4sc(-c5ccc(-c6ccc7c(c6)N(c6ccccc6)C6CCCC76)c6nsnc56)c5c4OCCO5)cc4c(C(F)(F)F)c(C(=O)O)sc34)nc(-c3sc(-c4ccc(-c5ccc6c(c5)N(c5ccccc5)C5CCCC65)c5nsnc45)c4c3OCCO4)cc2c1C(F)(F)F.
What is the InChIKey of 7-[2-carboxy-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-3-(trifluoromethyl)thieno[2,3-c]pyridin-7-yl]-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-3-(trifluoromethyl)thieno[2,3-c]pyridine-2-carboxylic acid?
The InChIKey is ILJKURMJDCQDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H48F6N8O8S6/c77-75(78,79)53-45-31-47(69-63-61(95-25-27-97-63)67(101-69)43-23-21-37(55-57(43)87-103-85-55)33-17-19-41-39-13-7-15-49(39)89(51(41)29-33)35-9-3-1-4-10-35)83-59(65(45)99-71(53)73(91)92)60-66-46(54(76(80,81)82)72(100-66)74(93)94)32-48(84-60)70-64-62(96-26-28-98-64)68(102-70)44-24-22-38(56-58(44)88-104-86-56)34-18-20-42-40-14-8-16-50(40)90(52(42)30-34)36-11-5-2-6-12-36/h1-6,9-12,17-24,29-32,39-40,49-50H,7-8,13-16,25-28H2,(H,91,92)(H,93,94).
What are the key properties of 7-[2-carboxy-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-3-(trifluoromethyl)thieno[2,3-c]pyridin-7-yl]-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-3-(trifluoromethyl)thieno[2,3-c]pyridine-2-carboxylic acid?
7-[2-carboxy-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-3-(trifluoromethyl)thieno[2,3-c]pyridin-7-yl]-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-3-(trifluoromethyl)thieno[2,3-c]pyridine-2-carboxylic acid has a molecular weight of 1507.66 g/mol, XLogP of 21.26, 11 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-carboxy-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-3-(trifluoromethyl)thieno[2,3-c]pyridin-7-yl]-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-3-(trifluoromethyl)thieno[2,3-c]pyridine-2-carboxylic acid is sourced from PubChem (CID 89349828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).