methyl 2-[[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-5-methylthiophene-3-carboxylate

C12H13Br2NO3S — CID 2166475

IUPACmethyl 2-[[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=O)[C@@]1(C)CC1(Br)Br
InChIInChI=1S/C12H13Br2NO3S/c1-6-4-7(9(16)18-3)8(19-6)15-10(17)11(2)5-12(11,13)14/h4H,5H2,1-3H3,(H,15,17)/t11-/m1/s1
InChIKeyRHURXKNROIXSAY-LLVKDONJSA-N
MW411.12 g/mol
LogP3.68
Rot. Bonds3

About methyl 2-[[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-5-methylthiophene-3-carboxylate

methyl 2-[[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 2166475) has the molecular formula C12H13Br2NO3S and a molecular weight of 411.12 g/mol. Its IUPAC name is methyl 2-[[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-5-methylthiophene-3-carboxylate
PubChem CID2166475
Molecular FormulaC12H13Br2NO3S
Molecular Weight411.12 g/mol
Exact Mass408.90
IUPAC Namemethyl 2-[[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=O)[C@@]1(C)CC1(Br)Br
InChIInChI=1S/C12H13Br2NO3S/c1-6-4-7(9(16)18-3)8(19-6)15-10(17)11(2)5-12(11,13)14/h4H,5H2,1-3H3,(H,15,17)/t11-/m1/s1
InChIKeyRHURXKNROIXSAY-LLVKDONJSA-N
XLogP3.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.12
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 2-[[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-5-methylthiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(1-aminocyclopropanecarbonyl)amino]-5-methylthiophene-3-carboxylate
CID 65457704
methyl 2-(dipropylcarbamothioylamino)-5-methylthiophene-3-carboxylate
CID 19653039
methyl 5-methyl-2-[(4-methylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate
CID 4506209
methyl 2-[bis(prop-2-enyl)carbamothioylamino]-5-methylthiophene-3-carboxylate
CID 19653106
4-[(3-methoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoate
CID 7454892
methyl 2-[[(3R,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]-5-methylthiophene-3-carboxylate
CID 40646186
(1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 27519054
methyl 2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 5140197
methyl 5-benzyl-2-[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]thiophene-3-carboxylate
CID 2167894
methyl 2-[(4,5-dimethylthiophene-2-carbonyl)amino]-5-methylthiophene-3-carboxylate
CID 17024350
methyl 5-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiophene-3-carboxylate
CID 19615826
(1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 831653

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-5-methylthiophene-3-carboxylate (CID 2166475) is methyl 2-[[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-5-methylthiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=O)[C@@]1(C)CC1(Br)Br.
What is the InChIKey of methyl 2-[[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-5-methylthiophene-3-carboxylate?
The InChIKey is RHURXKNROIXSAY-LLVKDONJSA-N. The full InChI is InChI=1S/C12H13Br2NO3S/c1-6-4-7(9(16)18-3)8(19-6)15-10(17)11(2)5-12(11,13)14/h4H,5H2,1-3H3,(H,15,17)/t11-/m1/s1.
What are the key properties of methyl 2-[[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-5-methylthiophene-3-carboxylate?
methyl 2-[[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 411.12 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 2166475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).