ethyl 2-[4-(5-bromothiophen-2-yl)butanoyl-propan-2-ylamino]acetate

C15H22BrNO3S — CID 61022990

IUPACethyl 2-[4-(5-bromothiophen-2-yl)butanoyl-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(C(=O)CCCc1ccc(Br)s1)C(C)C
InChIInChI=1S/C15H22BrNO3S/c1-4-20-15(19)10-17(11(2)3)14(18)7-5-6-12-8-9-13(16)21-12/h8-9,11H,4-7,10H2,1-3H3
InChIKeyBKPCVHJOLNXQIO-UHFFFAOYSA-N
MW376.32 g/mol
LogP3.63
Rot. Bonds8

About ethyl 2-[4-(5-bromothiophen-2-yl)butanoyl-propan-2-ylamino]acetate

ethyl 2-[4-(5-bromothiophen-2-yl)butanoyl-propan-2-ylamino]acetate (PubChem CID 61022990) has the molecular formula C15H22BrNO3S and a molecular weight of 376.32 g/mol. Its IUPAC name is ethyl 2-[4-(5-bromothiophen-2-yl)butanoyl-propan-2-ylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(5-bromothiophen-2-yl)butanoyl-propan-2-ylamino]acetate
PubChem CID61022990
Molecular FormulaC15H22BrNO3S
Molecular Weight376.32 g/mol
Exact Mass375.05
IUPAC Nameethyl 2-[4-(5-bromothiophen-2-yl)butanoyl-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(C(=O)CCCc1ccc(Br)s1)C(C)C
InChIInChI=1S/C15H22BrNO3S/c1-4-20-15(19)10-17(11(2)3)14(18)7-5-6-12-8-9-13(16)21-12/h8-9,11H,4-7,10H2,1-3H3
InChIKeyBKPCVHJOLNXQIO-UHFFFAOYSA-N
XLogP3.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(5-bromothiophen-2-yl)butanoyl-propan-2-ylamino]acetate?
The IUPAC name of ethyl 2-[4-(5-bromothiophen-2-yl)butanoyl-propan-2-ylamino]acetate (CID 61022990) is ethyl 2-[4-(5-bromothiophen-2-yl)butanoyl-propan-2-ylamino]acetate.
What is the SMILES notation for ethyl 2-[4-(5-bromothiophen-2-yl)butanoyl-propan-2-ylamino]acetate?
The canonical SMILES for ethyl 2-[4-(5-bromothiophen-2-yl)butanoyl-propan-2-ylamino]acetate is CCOC(=O)CN(C(=O)CCCc1ccc(Br)s1)C(C)C.
What is the InChIKey of ethyl 2-[4-(5-bromothiophen-2-yl)butanoyl-propan-2-ylamino]acetate?
The InChIKey is BKPCVHJOLNXQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3S/c1-4-20-15(19)10-17(11(2)3)14(18)7-5-6-12-8-9-13(16)21-12/h8-9,11H,4-7,10H2,1-3H3.
What are the key properties of ethyl 2-[4-(5-bromothiophen-2-yl)butanoyl-propan-2-ylamino]acetate?
ethyl 2-[4-(5-bromothiophen-2-yl)butanoyl-propan-2-ylamino]acetate has a molecular weight of 376.32 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(5-bromothiophen-2-yl)butanoyl-propan-2-ylamino]acetate is sourced from PubChem (CID 61022990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).