benzyl 4-[2-[2-amino-4-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]phenyl]ethynyl]benzoate

C31H24BrNO5S — CID 67496516

IUPACbenzyl 4-[2-[2-amino-4-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]phenyl]ethynyl]benzoate
SMILESCCOC(=O)Cc1cc(C(=O)c2ccc(C#Cc3ccc(C(=O)OCc4ccccc4)cc3)c(N)c2)sc1Br
InChIInChI=1S/C31H24BrNO5S/c1-2-37-28(34)18-25-17-27(39-30(25)32)29(35)24-15-14-22(26(33)16-24)11-8-20-9-12-23(13-10-20)31(36)38-19-21-6-4-3-5-7-21/h3-7,9-10,12-17H,2,18-19,33H2,1H3
InChIKeyYDPOBWKYONQDLW-UHFFFAOYSA-N
MW602.51 g/mol
LogP6.19
Rot. Bonds8

About benzyl 4-[2-[2-amino-4-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]phenyl]ethynyl]benzoate

benzyl 4-[2-[2-amino-4-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]phenyl]ethynyl]benzoate (PubChem CID 67496516) has the molecular formula C31H24BrNO5S and a molecular weight of 602.51 g/mol. Its IUPAC name is benzyl 4-[2-[2-amino-4-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[2-[2-amino-4-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]phenyl]ethynyl]benzoate
PubChem CID67496516
Molecular FormulaC31H24BrNO5S
Molecular Weight602.51 g/mol
Exact Mass601.06
IUPAC Namebenzyl 4-[2-[2-amino-4-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]phenyl]ethynyl]benzoate
SMILESCCOC(=O)Cc1cc(C(=O)c2ccc(C#Cc3ccc(C(=O)OCc4ccccc4)cc3)c(N)c2)sc1Br
InChIInChI=1S/C31H24BrNO5S/c1-2-37-28(34)18-25-17-27(39-30(25)32)29(35)24-15-14-22(26(33)16-24)11-8-20-9-12-23(13-10-20)31(36)38-19-21-6-4-3-5-7-21/h3-7,9-10,12-17H,2,18-19,33H2,1H3
InChIKeyYDPOBWKYONQDLW-UHFFFAOYSA-N
XLogP6.19
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.51
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[2-amino-4-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]phenyl]ethynyl]benzoate?
The IUPAC name of benzyl 4-[2-[2-amino-4-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]phenyl]ethynyl]benzoate (CID 67496516) is benzyl 4-[2-[2-amino-4-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]phenyl]ethynyl]benzoate.
What is the SMILES notation for benzyl 4-[2-[2-amino-4-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]phenyl]ethynyl]benzoate?
The canonical SMILES for benzyl 4-[2-[2-amino-4-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]phenyl]ethynyl]benzoate is CCOC(=O)Cc1cc(C(=O)c2ccc(C#Cc3ccc(C(=O)OCc4ccccc4)cc3)c(N)c2)sc1Br.
What is the InChIKey of benzyl 4-[2-[2-amino-4-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]phenyl]ethynyl]benzoate?
The InChIKey is YDPOBWKYONQDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24BrNO5S/c1-2-37-28(34)18-25-17-27(39-30(25)32)29(35)24-15-14-22(26(33)16-24)11-8-20-9-12-23(13-10-20)31(36)38-19-21-6-4-3-5-7-21/h3-7,9-10,12-17H,2,18-19,33H2,1H3.
What are the key properties of benzyl 4-[2-[2-amino-4-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]phenyl]ethynyl]benzoate?
benzyl 4-[2-[2-amino-4-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]phenyl]ethynyl]benzoate has a molecular weight of 602.51 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[2-amino-4-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]phenyl]ethynyl]benzoate is sourced from PubChem (CID 67496516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).