3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methylsulfanylthiophene-2-carboxamide

C13H13BrFN3OS2 — CID 103507750

IUPAC3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methylsulfanylthiophene-2-carboxamide
SMILESCSc1c(NCc2cc(Br)ccc2F)sc(C(N)=O)c1N
InChIInChI=1S/C13H13BrFN3OS2/c1-20-11-9(16)10(12(17)19)21-13(11)18-5-6-4-7(14)2-3-8(6)15/h2-4,18H,5,16H2,1H3,(H2,17,19)
InChIKeyHHZCMLFXUOVNQG-UHFFFAOYSA-N
MW390.30 g/mol
LogP3.66
Rot. Bonds5

About 3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methylsulfanylthiophene-2-carboxamide

3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methylsulfanylthiophene-2-carboxamide (PubChem CID 103507750) has the molecular formula C13H13BrFN3OS2 and a molecular weight of 390.30 g/mol. Its IUPAC name is 3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methylsulfanylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methylsulfanylthiophene-2-carboxamide
PubChem CID103507750
Molecular FormulaC13H13BrFN3OS2
Molecular Weight390.30 g/mol
Exact Mass388.97
IUPAC Name3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methylsulfanylthiophene-2-carboxamide
SMILESCSc1c(NCc2cc(Br)ccc2F)sc(C(N)=O)c1N
InChIInChI=1S/C13H13BrFN3OS2/c1-20-11-9(16)10(12(17)19)21-13(11)18-5-6-4-7(14)2-3-8(6)15/h2-4,18H,5,16H2,1H3,(H2,17,19)
InChIKeyHHZCMLFXUOVNQG-UHFFFAOYSA-N
XLogP3.66
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.30
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methylsulfanylthiophene-2-carbonitrile
CID 103507766
1-[3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methoxythiophen-2-yl]ethanone
CID 103507754
3-amino-5-(2,2-difluoroethylamino)-4-methylsulfanylthiophene-2-carboxamide
CID 103505688
3-amino-5-(2-methylpropylamino)-4-methylsulfanylthiophene-2-carboxamide
CID 103423765
1-[3-amino-5-[(3-bromophenyl)methylamino]-4-methylsulfanylthiophen-2-yl]propan-1-one
CID 103507864
6-[(5-bromo-2-fluorophenyl)methylamino]pyridazine-3-carboxamide
CID 79098714
1-[3-amino-5-[(2-methylphenyl)methylamino]-4-methylsulfanylthiophen-2-yl]propan-1-one
CID 103431839
4-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-2,6-difluoroaniline
CID 65467746
3-[(2,5-dibromoanilino)methyl]-4-fluorobenzamide
CID 61466855
2,4-dibromo-N-[(5-bromo-2-fluorophenyl)methyl]aniline
CID 43683047
1-amino-3-[(5-bromo-2-fluorophenyl)methyl]urea
CID 115192697
N-[(5-bromo-2-fluorophenyl)methyl]-2-oxopropanamide
CID 115175686

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methylsulfanylthiophene-2-carboxamide?
The IUPAC name of 3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methylsulfanylthiophene-2-carboxamide (CID 103507750) is 3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methylsulfanylthiophene-2-carboxamide.
What is the SMILES notation for 3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methylsulfanylthiophene-2-carboxamide?
The canonical SMILES for 3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methylsulfanylthiophene-2-carboxamide is CSc1c(NCc2cc(Br)ccc2F)sc(C(N)=O)c1N.
What is the InChIKey of 3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methylsulfanylthiophene-2-carboxamide?
The InChIKey is HHZCMLFXUOVNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3OS2/c1-20-11-9(16)10(12(17)19)21-13(11)18-5-6-4-7(14)2-3-8(6)15/h2-4,18H,5,16H2,1H3,(H2,17,19).
What are the key properties of 3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methylsulfanylthiophene-2-carboxamide?
3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methylsulfanylthiophene-2-carboxamide has a molecular weight of 390.30 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methylsulfanylthiophene-2-carboxamide is sourced from PubChem (CID 103507750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).