ethyl 2-[(4,5-dibromothiophene-2-carbonyl)-propan-2-ylamino]acetate

C12H15Br2NO3S — CID 54896302

IUPACethyl 2-[(4,5-dibromothiophene-2-carbonyl)-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(C(=O)c1cc(Br)c(Br)s1)C(C)C
InChIInChI=1S/C12H15Br2NO3S/c1-4-18-10(16)6-15(7(2)3)12(17)9-5-8(13)11(14)19-9/h5,7H,4,6H2,1-3H3
InChIKeyMQRXJZAJYJOSKN-UHFFFAOYSA-N
MW413.13 g/mol
LogP3.69
Rot. Bonds5

About ethyl 2-[(4,5-dibromothiophene-2-carbonyl)-propan-2-ylamino]acetate

ethyl 2-[(4,5-dibromothiophene-2-carbonyl)-propan-2-ylamino]acetate (PubChem CID 54896302) has the molecular formula C12H15Br2NO3S and a molecular weight of 413.13 g/mol. Its IUPAC name is ethyl 2-[(4,5-dibromothiophene-2-carbonyl)-propan-2-ylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4,5-dibromothiophene-2-carbonyl)-propan-2-ylamino]acetate
PubChem CID54896302
Molecular FormulaC12H15Br2NO3S
Molecular Weight413.13 g/mol
Exact Mass410.91
IUPAC Nameethyl 2-[(4,5-dibromothiophene-2-carbonyl)-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(C(=O)c1cc(Br)c(Br)s1)C(C)C
InChIInChI=1S/C12H15Br2NO3S/c1-4-18-10(16)6-15(7(2)3)12(17)9-5-8(13)11(14)19-9/h5,7H,4,6H2,1-3H3
InChIKeyMQRXJZAJYJOSKN-UHFFFAOYSA-N
XLogP3.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.13
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-dibromo-N-propan-2-yl-N-propylthiophene-2-carboxamide
CID 80536635
ethyl 2-[(3,5-dibromobenzoyl)-propan-2-ylamino]acetate
CID 103908490
ethyl 2-[(4,5-dibromothiophene-2-carbonyl)-prop-2-enylamino]acetate
CID 78978746
ethyl 2-[propan-2-yl(thiophene-2-carbonyl)amino]acetate
CID 54896878
ethyl 2-[(2-amino-4-bromobenzoyl)-propan-2-ylamino]acetate
CID 79723037
ethyl 2-[(3-bromo-4-methoxybenzoyl)-propan-2-ylamino]acetate
CID 61021807
ethyl 2-[(3-aminobenzoyl)-propan-2-ylamino]acetate
CID 54915824
methyl 2-[(4-amino-5-methylthiophene-2-carbonyl)-propan-2-ylamino]acetate
CID 61108861
4,5-dibromo-N-(2-methoxyethyl)-N-pentan-3-ylthiophene-2-carboxamide
CID 113222390
N-(2-amino-2-oxoethyl)-4,5-dibromo-N-(2-methylpropyl)thiophene-2-carboxamide
CID 78991790
ethyl 2-[(5-bromopyridine-2-carbonyl)-propan-2-ylamino]acetate
CID 62958002
ethyl 2-[(4-fluorobenzoyl)-propan-2-ylamino]acetate
CID 55024464

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4,5-dibromothiophene-2-carbonyl)-propan-2-ylamino]acetate?
The IUPAC name of ethyl 2-[(4,5-dibromothiophene-2-carbonyl)-propan-2-ylamino]acetate (CID 54896302) is ethyl 2-[(4,5-dibromothiophene-2-carbonyl)-propan-2-ylamino]acetate.
What is the SMILES notation for ethyl 2-[(4,5-dibromothiophene-2-carbonyl)-propan-2-ylamino]acetate?
The canonical SMILES for ethyl 2-[(4,5-dibromothiophene-2-carbonyl)-propan-2-ylamino]acetate is CCOC(=O)CN(C(=O)c1cc(Br)c(Br)s1)C(C)C.
What is the InChIKey of ethyl 2-[(4,5-dibromothiophene-2-carbonyl)-propan-2-ylamino]acetate?
The InChIKey is MQRXJZAJYJOSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO3S/c1-4-18-10(16)6-15(7(2)3)12(17)9-5-8(13)11(14)19-9/h5,7H,4,6H2,1-3H3.
What are the key properties of ethyl 2-[(4,5-dibromothiophene-2-carbonyl)-propan-2-ylamino]acetate?
ethyl 2-[(4,5-dibromothiophene-2-carbonyl)-propan-2-ylamino]acetate has a molecular weight of 413.13 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4,5-dibromothiophene-2-carbonyl)-propan-2-ylamino]acetate is sourced from PubChem (CID 54896302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).