methyl (3S)-3-[(5-bromothiophene-2-carbonyl)amino]-3-cyclopropylpropanoate

C12H14BrNO3S — CID 97030137

IUPACmethyl (3S)-3-[(5-bromothiophene-2-carbonyl)amino]-3-cyclopropylpropanoate
SMILESCOC(=O)C[C@H](NC(=O)c1ccc(Br)s1)C1CC1
InChIInChI=1S/C12H14BrNO3S/c1-17-11(15)6-8(7-2-3-7)14-12(16)9-4-5-10(13)18-9/h4-5,7-8H,2-3,6H2,1H3,(H,14,16)/t8-/m0/s1
InChIKeyBAKKDEKFVZXTAK-QMMMGPOBSA-N
MW332.22 g/mol
LogP2.58
Rot. Bonds5

About methyl (3S)-3-[(5-bromothiophene-2-carbonyl)amino]-3-cyclopropylpropanoate

methyl (3S)-3-[(5-bromothiophene-2-carbonyl)amino]-3-cyclopropylpropanoate (PubChem CID 97030137) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is methyl (3S)-3-[(5-bromothiophene-2-carbonyl)amino]-3-cyclopropylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(5-bromothiophene-2-carbonyl)amino]-3-cyclopropylpropanoate
PubChem CID97030137
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Namemethyl (3S)-3-[(5-bromothiophene-2-carbonyl)amino]-3-cyclopropylpropanoate
SMILESCOC(=O)C[C@H](NC(=O)c1ccc(Br)s1)C1CC1
InChIInChI=1S/C12H14BrNO3S/c1-17-11(15)6-8(7-2-3-7)14-12(16)9-4-5-10(13)18-9/h4-5,7-8H,2-3,6H2,1H3,(H,14,16)/t8-/m0/s1
InChIKeyBAKKDEKFVZXTAK-QMMMGPOBSA-N
XLogP2.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-[1-[(1-cyclopropyl-3-hydroxypropyl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 71847164
methyl (3R)-3-cyclopropyl-3-(1H-pyrazole-5-carbonylamino)propanoate
CID 97062521
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-5-bromothiophene-2-carboxamide
CID 77039239
2-[(5-bromothiophene-2-carbonyl)amino]-2-cyclohexylacetic acid
CID 54901538
2-[(5-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid
CID 62478929
2-[(5-bromothiophene-2-carbonyl)amino]butanedioic acid
CID 78910337
methyl (3S)-3-amino-3-(5-bromothiophen-2-yl)propanoate
CID 29059589
5-bromo-N-(cyclobutylmethyl)thiophene-2-carboxamide
CID 33372780
5-bromo-N-(1-hydroxy-4-methylpentan-2-yl)thiophene-2-carboxamide
CID 61247480
methyl 3-cyclopropyl-3-(isoquinoline-1-carbonylamino)propanoate
CID 71858602
N-(2-amino-1-cyclopentylethyl)-5-ethylthiophene-2-carboxamide
CID 106737412
5-bromo-N-(3-oxobutan-2-yl)thiophene-2-carboxamide
CID 64997082

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(5-bromothiophene-2-carbonyl)amino]-3-cyclopropylpropanoate?
The IUPAC name of methyl (3S)-3-[(5-bromothiophene-2-carbonyl)amino]-3-cyclopropylpropanoate (CID 97030137) is methyl (3S)-3-[(5-bromothiophene-2-carbonyl)amino]-3-cyclopropylpropanoate.
What is the SMILES notation for methyl (3S)-3-[(5-bromothiophene-2-carbonyl)amino]-3-cyclopropylpropanoate?
The canonical SMILES for methyl (3S)-3-[(5-bromothiophene-2-carbonyl)amino]-3-cyclopropylpropanoate is COC(=O)C[C@H](NC(=O)c1ccc(Br)s1)C1CC1.
What is the InChIKey of methyl (3S)-3-[(5-bromothiophene-2-carbonyl)amino]-3-cyclopropylpropanoate?
The InChIKey is BAKKDEKFVZXTAK-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c1-17-11(15)6-8(7-2-3-7)14-12(16)9-4-5-10(13)18-9/h4-5,7-8H,2-3,6H2,1H3,(H,14,16)/t8-/m0/s1.
What are the key properties of methyl (3S)-3-[(5-bromothiophene-2-carbonyl)amino]-3-cyclopropylpropanoate?
methyl (3S)-3-[(5-bromothiophene-2-carbonyl)amino]-3-cyclopropylpropanoate has a molecular weight of 332.22 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(5-bromothiophene-2-carbonyl)amino]-3-cyclopropylpropanoate is sourced from PubChem (CID 97030137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).