ethyl 1-[(4-bromo-3-methylthiophene-2-carbonyl)amino]cyclopropane-1-carboxylate

C12H14BrNO3S — CID 146291405

IUPACethyl 1-[(4-bromo-3-methylthiophene-2-carbonyl)amino]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)c2scc(Br)c2C)CC1
InChIInChI=1S/C12H14BrNO3S/c1-3-17-11(16)12(4-5-12)14-10(15)9-7(2)8(13)6-18-9/h6H,3-5H2,1-2H3,(H,14,15)
InChIKeyZSDNKFBTGWXNDS-UHFFFAOYSA-N
MW332.22 g/mol
LogP2.64
Rot. Bonds4

About ethyl 1-[(4-bromo-3-methylthiophene-2-carbonyl)amino]cyclopropane-1-carboxylate

ethyl 1-[(4-bromo-3-methylthiophene-2-carbonyl)amino]cyclopropane-1-carboxylate (PubChem CID 146291405) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is ethyl 1-[(4-bromo-3-methylthiophene-2-carbonyl)amino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-bromo-3-methylthiophene-2-carbonyl)amino]cyclopropane-1-carboxylate
PubChem CID146291405
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Nameethyl 1-[(4-bromo-3-methylthiophene-2-carbonyl)amino]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)c2scc(Br)c2C)CC1
InChIInChI=1S/C12H14BrNO3S/c1-3-17-11(16)12(4-5-12)14-10(15)9-7(2)8(13)6-18-9/h6H,3-5H2,1-2H3,(H,14,15)
InChIKeyZSDNKFBTGWXNDS-UHFFFAOYSA-N
XLogP2.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-bromo-3-methylthiophene-2-carbonyl)amino]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[(4-bromo-3-methylthiophene-2-carbonyl)amino]cyclopropane-1-carboxylate (CID 146291405) is ethyl 1-[(4-bromo-3-methylthiophene-2-carbonyl)amino]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(4-bromo-3-methylthiophene-2-carbonyl)amino]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[(4-bromo-3-methylthiophene-2-carbonyl)amino]cyclopropane-1-carboxylate is CCOC(=O)C1(NC(=O)c2scc(Br)c2C)CC1.
What is the InChIKey of ethyl 1-[(4-bromo-3-methylthiophene-2-carbonyl)amino]cyclopropane-1-carboxylate?
The InChIKey is ZSDNKFBTGWXNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c1-3-17-11(16)12(4-5-12)14-10(15)9-7(2)8(13)6-18-9/h6H,3-5H2,1-2H3,(H,14,15).
What are the key properties of ethyl 1-[(4-bromo-3-methylthiophene-2-carbonyl)amino]cyclopropane-1-carboxylate?
ethyl 1-[(4-bromo-3-methylthiophene-2-carbonyl)amino]cyclopropane-1-carboxylate has a molecular weight of 332.22 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-bromo-3-methylthiophene-2-carbonyl)amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 146291405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).