2,6-dibromo-4-(4-methoxyphenyl)thieno[3,2-b]indole

C17H11Br2NOS — CID 176893645

IUPAC2,6-dibromo-4-(4-methoxyphenyl)thieno[3,2-b]indole
SMILESCOc1ccc(-n2c3cc(Br)ccc3c3sc(Br)cc32)cc1
InChIInChI=1S/C17H11Br2NOS/c1-21-12-5-3-11(4-6-12)20-14-8-10(18)2-7-13(14)17-15(20)9-16(19)22-17/h2-9H,1H3
InChIKeyYHXVKBAMTCCPJQ-UHFFFAOYSA-N
MW437.16 g/mol
LogP6.38
Rot. Bonds2

About 2,6-dibromo-4-(4-methoxyphenyl)thieno[3,2-b]indole

2,6-dibromo-4-(4-methoxyphenyl)thieno[3,2-b]indole (PubChem CID 176893645) has the molecular formula C17H11Br2NOS and a molecular weight of 437.16 g/mol. Its IUPAC name is 2,6-dibromo-4-(4-methoxyphenyl)thieno[3,2-b]indole.

Molecular Properties

Compound Name2,6-dibromo-4-(4-methoxyphenyl)thieno[3,2-b]indole
PubChem CID176893645
Molecular FormulaC17H11Br2NOS
Molecular Weight437.16 g/mol
Exact Mass434.89
IUPAC Name2,6-dibromo-4-(4-methoxyphenyl)thieno[3,2-b]indole
SMILESCOc1ccc(-n2c3cc(Br)ccc3c3sc(Br)cc32)cc1
InChIInChI=1S/C17H11Br2NOS/c1-21-12-5-3-11(4-6-12)20-14-8-10(18)2-7-13(14)17-15(20)9-16(19)22-17/h2-9H,1H3
InChIKeyYHXVKBAMTCCPJQ-UHFFFAOYSA-N
XLogP6.38
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.16
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-(4-methoxyphenyl)thieno[3,2-b]indole?
The IUPAC name of 2,6-dibromo-4-(4-methoxyphenyl)thieno[3,2-b]indole (CID 176893645) is 2,6-dibromo-4-(4-methoxyphenyl)thieno[3,2-b]indole.
What is the SMILES notation for 2,6-dibromo-4-(4-methoxyphenyl)thieno[3,2-b]indole?
The canonical SMILES for 2,6-dibromo-4-(4-methoxyphenyl)thieno[3,2-b]indole is COc1ccc(-n2c3cc(Br)ccc3c3sc(Br)cc32)cc1.
What is the InChIKey of 2,6-dibromo-4-(4-methoxyphenyl)thieno[3,2-b]indole?
The InChIKey is YHXVKBAMTCCPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Br2NOS/c1-21-12-5-3-11(4-6-12)20-14-8-10(18)2-7-13(14)17-15(20)9-16(19)22-17/h2-9H,1H3.
What are the key properties of 2,6-dibromo-4-(4-methoxyphenyl)thieno[3,2-b]indole?
2,6-dibromo-4-(4-methoxyphenyl)thieno[3,2-b]indole has a molecular weight of 437.16 g/mol, XLogP of 6.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-(4-methoxyphenyl)thieno[3,2-b]indole is sourced from PubChem (CID 176893645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).