N-[2-[3-[(4-bromophenyl)methylsulfanyl]indol-1-yl]ethyl]thiophene-2-carboxamide

C22H19BrN2OS2 — CID 4319283

IUPACN-[2-[3-[(4-bromophenyl)methylsulfanyl]indol-1-yl]ethyl]thiophene-2-carboxamide
SMILESO=C(NCCn1cc(SCc2ccc(Br)cc2)c2ccccc21)c1cccs1
InChIInChI=1S/C22H19BrN2OS2/c23-17-9-7-16(8-10-17)15-28-21-14-25(19-5-2-1-4-18(19)21)12-11-24-22(26)20-6-3-13-27-20/h1-10,13-14H,11-12,15H2,(H,24,26)
InChIKeyLNYMOUMHHBQWFJ-UHFFFAOYSA-N
MW471.45 g/mol
LogP6.19
Rot. Bonds7

About N-[2-[3-[(4-bromophenyl)methylsulfanyl]indol-1-yl]ethyl]thiophene-2-carboxamide

N-[2-[3-[(4-bromophenyl)methylsulfanyl]indol-1-yl]ethyl]thiophene-2-carboxamide (PubChem CID 4319283) has the molecular formula C22H19BrN2OS2 and a molecular weight of 471.45 g/mol. Its IUPAC name is N-[2-[3-[(4-bromophenyl)methylsulfanyl]indol-1-yl]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[3-[(4-bromophenyl)methylsulfanyl]indol-1-yl]ethyl]thiophene-2-carboxamide
PubChem CID4319283
Molecular FormulaC22H19BrN2OS2
Molecular Weight471.45 g/mol
Exact Mass470.01
IUPAC NameN-[2-[3-[(4-bromophenyl)methylsulfanyl]indol-1-yl]ethyl]thiophene-2-carboxamide
SMILESO=C(NCCn1cc(SCc2ccc(Br)cc2)c2ccccc21)c1cccs1
InChIInChI=1S/C22H19BrN2OS2/c23-17-9-7-16(8-10-17)15-28-21-14-25(19-5-2-1-4-18(19)21)12-11-24-22(26)20-6-3-13-27-20/h1-10,13-14H,11-12,15H2,(H,24,26)
InChIKeyLNYMOUMHHBQWFJ-UHFFFAOYSA-N
XLogP6.19
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.45
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(4-bromophenyl)methylsulfanyl]indol-1-yl]ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[3-[(4-bromophenyl)methylsulfanyl]indol-1-yl]ethyl]thiophene-2-carboxamide (CID 4319283) is N-[2-[3-[(4-bromophenyl)methylsulfanyl]indol-1-yl]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[3-[(4-bromophenyl)methylsulfanyl]indol-1-yl]ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[3-[(4-bromophenyl)methylsulfanyl]indol-1-yl]ethyl]thiophene-2-carboxamide is O=C(NCCn1cc(SCc2ccc(Br)cc2)c2ccccc21)c1cccs1.
What is the InChIKey of N-[2-[3-[(4-bromophenyl)methylsulfanyl]indol-1-yl]ethyl]thiophene-2-carboxamide?
The InChIKey is LNYMOUMHHBQWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2OS2/c23-17-9-7-16(8-10-17)15-28-21-14-25(19-5-2-1-4-18(19)21)12-11-24-22(26)20-6-3-13-27-20/h1-10,13-14H,11-12,15H2,(H,24,26).
What are the key properties of N-[2-[3-[(4-bromophenyl)methylsulfanyl]indol-1-yl]ethyl]thiophene-2-carboxamide?
N-[2-[3-[(4-bromophenyl)methylsulfanyl]indol-1-yl]ethyl]thiophene-2-carboxamide has a molecular weight of 471.45 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(4-bromophenyl)methylsulfanyl]indol-1-yl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 4319283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).