3-amino-4-bromo-N-[(5-bromothiophen-2-yl)methyl]-1-benzothiophene-2-carboxamide

C14H10Br2N2OS2 — CID 114889183

IUPAC3-amino-4-bromo-N-[(5-bromothiophen-2-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESNc1c(C(=O)NCc2ccc(Br)s2)sc2cccc(Br)c12
InChIInChI=1S/C14H10Br2N2OS2/c15-8-2-1-3-9-11(8)12(17)13(21-9)14(19)18-6-7-4-5-10(16)20-7/h1-5H,6,17H2,(H,18,19)
InChIKeyJZCPCMKHZNKQDX-UHFFFAOYSA-N
MW446.19 g/mol
LogP5.00
Rot. Bonds3

About 3-amino-4-bromo-N-[(5-bromothiophen-2-yl)methyl]-1-benzothiophene-2-carboxamide

3-amino-4-bromo-N-[(5-bromothiophen-2-yl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 114889183) has the molecular formula C14H10Br2N2OS2 and a molecular weight of 446.19 g/mol. Its IUPAC name is 3-amino-4-bromo-N-[(5-bromothiophen-2-yl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-[(5-bromothiophen-2-yl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID114889183
Molecular FormulaC14H10Br2N2OS2
Molecular Weight446.19 g/mol
Exact Mass443.86
IUPAC Name3-amino-4-bromo-N-[(5-bromothiophen-2-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESNc1c(C(=O)NCc2ccc(Br)s2)sc2cccc(Br)c12
InChIInChI=1S/C14H10Br2N2OS2/c15-8-2-1-3-9-11(8)12(17)13(21-9)14(19)18-6-7-4-5-10(16)20-7/h1-5H,6,17H2,(H,18,19)
InChIKeyJZCPCMKHZNKQDX-UHFFFAOYSA-N
XLogP5.00
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.19
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-bromo-N-(cyclopropylmethyl)-1-benzothiophene-2-carboxamide
CID 114888877
3-amino-4-bromo-N-[(3-hydroxycyclobutyl)methyl]-1-benzothiophene-2-carboxamide
CID 114889212
3-amino-4-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide
CID 114889327
3-amino-4-bromo-N-hexyl-1-benzothiophene-2-carboxamide
CID 114889180
3-amino-4-bromo-N-[(E)-pent-3-enyl]-1-benzothiophene-2-carboxamide
CID 114889298
3-amino-4-bromo-N-[(2-methyloxolan-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 114889230
3-amino-4-bromo-N-(2-methylsulfinylpropyl)-1-benzothiophene-2-carboxamide
CID 114889320
3-amino-4-bromo-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 106410244
3-amino-4-bromo-N-(3-ethoxypropyl)-1-benzothiophene-2-carboxamide
CID 114888910
3-amino-4-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114889220
3-amino-4-bromo-N-pyrimidin-5-yl-1-benzothiophene-2-carboxamide
CID 107590357
3-amino-4-bromo-N-[1-(methylamino)-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
CID 114889047

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-[(5-bromothiophen-2-yl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-4-bromo-N-[(5-bromothiophen-2-yl)methyl]-1-benzothiophene-2-carboxamide (CID 114889183) is 3-amino-4-bromo-N-[(5-bromothiophen-2-yl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-4-bromo-N-[(5-bromothiophen-2-yl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-4-bromo-N-[(5-bromothiophen-2-yl)methyl]-1-benzothiophene-2-carboxamide is Nc1c(C(=O)NCc2ccc(Br)s2)sc2cccc(Br)c12.
What is the InChIKey of 3-amino-4-bromo-N-[(5-bromothiophen-2-yl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is JZCPCMKHZNKQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2N2OS2/c15-8-2-1-3-9-11(8)12(17)13(21-9)14(19)18-6-7-4-5-10(16)20-7/h1-5H,6,17H2,(H,18,19).
What are the key properties of 3-amino-4-bromo-N-[(5-bromothiophen-2-yl)methyl]-1-benzothiophene-2-carboxamide?
3-amino-4-bromo-N-[(5-bromothiophen-2-yl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 446.19 g/mol, XLogP of 5.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-[(5-bromothiophen-2-yl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114889183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).