2-[4-[2-[4-(1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]-1H-indole

C42H25NOS2 — CID 138646058

IUPAC2-[4-[2-[4-(1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]-1H-indole
SMILESc1ccc2[nH]c(-c3ccc(-c4ccc5c(c4)sc4c6ccc(-c7ccc(-c8cc9ccccc9o8)cc7)cc6sc54)cc3)cc2c1
InChIInChI=1S/C42H25NOS2/c1-3-7-35-31(5-1)21-36(43-35)27-13-9-25(10-14-27)29-17-19-33-39(23-29)45-42-34-20-18-30(24-40(34)46-41(33)42)26-11-15-28(16-12-26)38-22-32-6-2-4-8-37(32)44-38/h1-24,43H
InChIKeyGBSOLHROPXETBY-UHFFFAOYSA-N
MW623.80 g/mol
LogP13.16
Rot. Bonds4

About 2-[4-[2-[4-(1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]-1H-indole

2-[4-[2-[4-(1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]-1H-indole (PubChem CID 138646058) has the molecular formula C42H25NOS2 and a molecular weight of 623.80 g/mol. Its IUPAC name is 2-[4-[2-[4-(1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]-1H-indole.

Molecular Properties

Compound Name2-[4-[2-[4-(1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]-1H-indole
PubChem CID138646058
Molecular FormulaC42H25NOS2
Molecular Weight623.80 g/mol
Exact Mass623.14
IUPAC Name2-[4-[2-[4-(1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]-1H-indole
SMILESc1ccc2[nH]c(-c3ccc(-c4ccc5c(c4)sc4c6ccc(-c7ccc(-c8cc9ccccc9o8)cc7)cc6sc54)cc3)cc2c1
InChIInChI=1S/C42H25NOS2/c1-3-7-35-31(5-1)21-36(43-35)27-13-9-25(10-14-27)29-17-19-33-39(23-29)45-42-34-20-18-30(24-40(34)46-41(33)42)26-11-15-28(16-12-26)38-22-32-6-2-4-8-37(32)44-38/h1-24,43H
InChIKeyGBSOLHROPXETBY-UHFFFAOYSA-N
XLogP13.16
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.80
LogP ≤ 513.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]-1H-indole?
The IUPAC name of 2-[4-[2-[4-(1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]-1H-indole (CID 138646058) is 2-[4-[2-[4-(1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]-1H-indole.
What is the SMILES notation for 2-[4-[2-[4-(1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]-1H-indole?
The canonical SMILES for 2-[4-[2-[4-(1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]-1H-indole is c1ccc2[nH]c(-c3ccc(-c4ccc5c(c4)sc4c6ccc(-c7ccc(-c8cc9ccccc9o8)cc7)cc6sc54)cc3)cc2c1.
What is the InChIKey of 2-[4-[2-[4-(1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]-1H-indole?
The InChIKey is GBSOLHROPXETBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25NOS2/c1-3-7-35-31(5-1)21-36(43-35)27-13-9-25(10-14-27)29-17-19-33-39(23-29)45-42-34-20-18-30(24-40(34)46-41(33)42)26-11-15-28(16-12-26)38-22-32-6-2-4-8-37(32)44-38/h1-24,43H.
What are the key properties of 2-[4-[2-[4-(1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]-1H-indole?
2-[4-[2-[4-(1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]-1H-indole has a molecular weight of 623.80 g/mol, XLogP of 13.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]-1H-indole is sourced from PubChem (CID 138646058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).