methyl 2-[(5-bromothiophen-2-yl)carbamoyl]butanoate

C10H12BrNO3S — CID 115187822

IUPACmethyl 2-[(5-bromothiophen-2-yl)carbamoyl]butanoate
SMILESCCC(C(=O)Nc1ccc(Br)s1)C(=O)OC
InChIInChI=1S/C10H12BrNO3S/c1-3-6(10(14)15-2)9(13)12-8-5-4-7(11)16-8/h4-6H,3H2,1-2H3,(H,12,13)
InChIKeyFRODJSKFSUDJCP-UHFFFAOYSA-N
MW306.18 g/mol
LogP2.65
Rot. Bonds4

About methyl 2-[(5-bromothiophen-2-yl)carbamoyl]butanoate

methyl 2-[(5-bromothiophen-2-yl)carbamoyl]butanoate (PubChem CID 115187822) has the molecular formula C10H12BrNO3S and a molecular weight of 306.18 g/mol. Its IUPAC name is methyl 2-[(5-bromothiophen-2-yl)carbamoyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[(5-bromothiophen-2-yl)carbamoyl]butanoate
PubChem CID115187822
Molecular FormulaC10H12BrNO3S
Molecular Weight306.18 g/mol
Exact Mass304.97
IUPAC Namemethyl 2-[(5-bromothiophen-2-yl)carbamoyl]butanoate
SMILESCCC(C(=O)Nc1ccc(Br)s1)C(=O)OC
InChIInChI=1S/C10H12BrNO3S/c1-3-6(10(14)15-2)9(13)12-8-5-4-7(11)16-8/h4-6H,3H2,1-2H3,(H,12,13)
InChIKeyFRODJSKFSUDJCP-UHFFFAOYSA-N
XLogP2.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromothiophen-2-yl)carbamoyl]butanoate?
The IUPAC name of methyl 2-[(5-bromothiophen-2-yl)carbamoyl]butanoate (CID 115187822) is methyl 2-[(5-bromothiophen-2-yl)carbamoyl]butanoate.
What is the SMILES notation for methyl 2-[(5-bromothiophen-2-yl)carbamoyl]butanoate?
The canonical SMILES for methyl 2-[(5-bromothiophen-2-yl)carbamoyl]butanoate is CCC(C(=O)Nc1ccc(Br)s1)C(=O)OC.
What is the InChIKey of methyl 2-[(5-bromothiophen-2-yl)carbamoyl]butanoate?
The InChIKey is FRODJSKFSUDJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3S/c1-3-6(10(14)15-2)9(13)12-8-5-4-7(11)16-8/h4-6H,3H2,1-2H3,(H,12,13).
What are the key properties of methyl 2-[(5-bromothiophen-2-yl)carbamoyl]butanoate?
methyl 2-[(5-bromothiophen-2-yl)carbamoyl]butanoate has a molecular weight of 306.18 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromothiophen-2-yl)carbamoyl]butanoate is sourced from PubChem (CID 115187822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).