N-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-2,5-dichloro-N-methylthiophene-3-carboxamide

C14H11BrCl2N2O2S — CID 97258344

IUPACN-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-2,5-dichloro-N-methylthiophene-3-carboxamide
SMILESCN(C(=O)c1cc(Cl)sc1Cl)[C@H](C(N)=O)c1cccc(Br)c1
InChIInChI=1S/C14H11BrCl2N2O2S/c1-19(14(21)9-6-10(16)22-12(9)17)11(13(18)20)7-3-2-4-8(15)5-7/h2-6,11H,1H3,(H2,18,20)/t11-/m0/s1
InChIKeyXBAHYKLNPCCBLB-NSHDSACASA-N
MW422.13 g/mol
LogP4.12
Rot. Bonds4

About N-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-2,5-dichloro-N-methylthiophene-3-carboxamide

N-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-2,5-dichloro-N-methylthiophene-3-carboxamide (PubChem CID 97258344) has the molecular formula C14H11BrCl2N2O2S and a molecular weight of 422.13 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-2,5-dichloro-N-methylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-2,5-dichloro-N-methylthiophene-3-carboxamide
PubChem CID97258344
Molecular FormulaC14H11BrCl2N2O2S
Molecular Weight422.13 g/mol
Exact Mass419.91
IUPAC NameN-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-2,5-dichloro-N-methylthiophene-3-carboxamide
SMILESCN(C(=O)c1cc(Cl)sc1Cl)[C@H](C(N)=O)c1cccc(Br)c1
InChIInChI=1S/C14H11BrCl2N2O2S/c1-19(14(21)9-6-10(16)22-12(9)17)11(13(18)20)7-3-2-4-8(15)5-7/h2-6,11H,1H3,(H2,18,20)/t11-/m0/s1
InChIKeyXBAHYKLNPCCBLB-NSHDSACASA-N
XLogP4.12
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.13
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-1-benzyl-N,5-dimethylpyrazole-4-carboxamide
CID 97260205
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CID 97258343
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(3-bromophenyl)-(2,5-dichlorothiophen-3-yl)methanol
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(2S)-2-(3-bromophenyl)-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
CID 97331831
2-[[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]-methylamino]acetamide
CID 62053334
(2R)-2-(3-bromophenyl)-2-[methyl-[(2-methyltetrazol-5-yl)methyl]amino]acetamide
CID 124626246
(2R)-2-(3-bromophenyl)-2-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]acetamide
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3-(3-bromophenyl)-2,3-dihydroxypropanamide
CID 171869213
2-(3-bromophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 59825102
methyl 2-(3-bromophenyl)-2-[cyclopropyl(methyl)amino]acetate
CID 116857430
2-[1-(3-bromophenyl)ethylamino]-2-phenylacetamide
CID 56811839

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-2,5-dichloro-N-methylthiophene-3-carboxamide?
The IUPAC name of N-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-2,5-dichloro-N-methylthiophene-3-carboxamide (CID 97258344) is N-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-2,5-dichloro-N-methylthiophene-3-carboxamide.
What is the SMILES notation for N-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-2,5-dichloro-N-methylthiophene-3-carboxamide?
The canonical SMILES for N-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-2,5-dichloro-N-methylthiophene-3-carboxamide is CN(C(=O)c1cc(Cl)sc1Cl)[C@H](C(N)=O)c1cccc(Br)c1.
What is the InChIKey of N-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-2,5-dichloro-N-methylthiophene-3-carboxamide?
The InChIKey is XBAHYKLNPCCBLB-NSHDSACASA-N. The full InChI is InChI=1S/C14H11BrCl2N2O2S/c1-19(14(21)9-6-10(16)22-12(9)17)11(13(18)20)7-3-2-4-8(15)5-7/h2-6,11H,1H3,(H2,18,20)/t11-/m0/s1.
What are the key properties of N-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-2,5-dichloro-N-methylthiophene-3-carboxamide?
N-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-2,5-dichloro-N-methylthiophene-3-carboxamide has a molecular weight of 422.13 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-2,5-dichloro-N-methylthiophene-3-carboxamide is sourced from PubChem (CID 97258344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).