1-[3-amino-5-[(3-bromophenyl)methylamino]-4-methylsulfanylthiophen-2-yl]propan-1-one

C15H17BrN2OS2 — CID 103507864

IUPAC1-[3-amino-5-[(3-bromophenyl)methylamino]-4-methylsulfanylthiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(NCc2cccc(Br)c2)c(SC)c1N
InChIInChI=1S/C15H17BrN2OS2/c1-3-11(19)13-12(17)14(20-2)15(21-13)18-8-9-5-4-6-10(16)7-9/h4-7,18H,3,8,17H2,1-2H3
InChIKeyAHYVBYMWAYGQCV-UHFFFAOYSA-N
MW385.35 g/mol
LogP5.02
Rot. Bonds6

About 1-[3-amino-5-[(3-bromophenyl)methylamino]-4-methylsulfanylthiophen-2-yl]propan-1-one

1-[3-amino-5-[(3-bromophenyl)methylamino]-4-methylsulfanylthiophen-2-yl]propan-1-one (PubChem CID 103507864) has the molecular formula C15H17BrN2OS2 and a molecular weight of 385.35 g/mol. Its IUPAC name is 1-[3-amino-5-[(3-bromophenyl)methylamino]-4-methylsulfanylthiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-amino-5-[(3-bromophenyl)methylamino]-4-methylsulfanylthiophen-2-yl]propan-1-one
PubChem CID103507864
Molecular FormulaC15H17BrN2OS2
Molecular Weight385.35 g/mol
Exact Mass384.00
IUPAC Name1-[3-amino-5-[(3-bromophenyl)methylamino]-4-methylsulfanylthiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(NCc2cccc(Br)c2)c(SC)c1N
InChIInChI=1S/C15H17BrN2OS2/c1-3-11(19)13-12(17)14(20-2)15(21-13)18-8-9-5-4-6-10(16)7-9/h4-7,18H,3,8,17H2,1-2H3
InChIKeyAHYVBYMWAYGQCV-UHFFFAOYSA-N
XLogP5.02
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.35
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-amino-4-methylsulfanyl-5-(propylamino)thiophen-2-yl]propan-1-one
CID 103423070
3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methylsulfanylthiophene-2-carboxamide
CID 103507750
1-[3-amino-5-(cyclobutylamino)-4-methylsulfanylthiophen-2-yl]propan-1-one
CID 103525894
1-[3-amino-5-[(4,4-dimethylcyclohexyl)amino]-4-methylsulfanylthiophen-2-yl]propan-1-one
CID 103508116
1-[3-amino-5-[benzyl(methyl)amino]-4-methylsulfanylthiophen-2-yl]propan-1-one
CID 103420298
1-[3-amino-4,5-bis(methylsulfanyl)thiophen-2-yl]propan-1-one
CID 103526629
3-amino-5-[(2-chlorophenyl)methylamino]-4-methylsulfanylthiophene-2-carboxamide
CID 103425470
2-amino-3-[(3-bromophenyl)methylamino]benzamide
CID 113332669
3-amino-5-[(3-bromophenyl)methylamino]-N-prop-2-enylthiophene-2-carboxamide
CID 103507889
3-amino-N-[(3-bromophenyl)methyl]-3-methylbutanamide
CID 64678020
4-amino-5-propanoyl-2-(pyridin-4-ylmethylamino)thiophene-3-carbonitrile
CID 103426681
4-amino-2-(benzylamino)-5-(3-bromobenzoyl)-N-(2-methoxyethyl)thiophene-3-carboxamide
CID 2433900

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-[(3-bromophenyl)methylamino]-4-methylsulfanylthiophen-2-yl]propan-1-one?
The IUPAC name of 1-[3-amino-5-[(3-bromophenyl)methylamino]-4-methylsulfanylthiophen-2-yl]propan-1-one (CID 103507864) is 1-[3-amino-5-[(3-bromophenyl)methylamino]-4-methylsulfanylthiophen-2-yl]propan-1-one.
What is the SMILES notation for 1-[3-amino-5-[(3-bromophenyl)methylamino]-4-methylsulfanylthiophen-2-yl]propan-1-one?
The canonical SMILES for 1-[3-amino-5-[(3-bromophenyl)methylamino]-4-methylsulfanylthiophen-2-yl]propan-1-one is CCC(=O)c1sc(NCc2cccc(Br)c2)c(SC)c1N.
What is the InChIKey of 1-[3-amino-5-[(3-bromophenyl)methylamino]-4-methylsulfanylthiophen-2-yl]propan-1-one?
The InChIKey is AHYVBYMWAYGQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2OS2/c1-3-11(19)13-12(17)14(20-2)15(21-13)18-8-9-5-4-6-10(16)7-9/h4-7,18H,3,8,17H2,1-2H3.
What are the key properties of 1-[3-amino-5-[(3-bromophenyl)methylamino]-4-methylsulfanylthiophen-2-yl]propan-1-one?
1-[3-amino-5-[(3-bromophenyl)methylamino]-4-methylsulfanylthiophen-2-yl]propan-1-one has a molecular weight of 385.35 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-[(3-bromophenyl)methylamino]-4-methylsulfanylthiophen-2-yl]propan-1-one is sourced from PubChem (CID 103507864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).