(E)-1-(5-bromothiophen-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one

C15H12BrNO5S — CID 8833244

IUPAC(E)-1-(5-bromothiophen-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(Br)s2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C15H12BrNO5S/c1-21-12-7-9(10(17(19)20)8-13(12)22-2)3-4-11(18)14-5-6-15(16)23-14/h3-8H,1-2H3/b4-3+
InChIKeyBCKYANLDKONCOQ-ONEGZZNKSA-N
MW398.23 g/mol
LogP4.33
Rot. Bonds6

About (E)-1-(5-bromothiophen-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one

(E)-1-(5-bromothiophen-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one (PubChem CID 8833244) has the molecular formula C15H12BrNO5S and a molecular weight of 398.23 g/mol. Its IUPAC name is (E)-1-(5-bromothiophen-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-bromothiophen-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
PubChem CID8833244
Molecular FormulaC15H12BrNO5S
Molecular Weight398.23 g/mol
Exact Mass396.96
IUPAC Name(E)-1-(5-bromothiophen-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(Br)s2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C15H12BrNO5S/c1-21-12-7-9(10(17(19)20)8-13(12)22-2)3-4-11(18)14-5-6-15(16)23-14/h3-8H,1-2H3/b4-3+
InChIKeyBCKYANLDKONCOQ-ONEGZZNKSA-N
XLogP4.33
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.23
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(5-bromothiophen-2-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 8833211
(E)-1-(5-bromothiophen-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 8833223
(E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 9448484
(E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 9448255
(E)-1-(4-bromophenyl)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-en-1-one
CID 24582561
(E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
CID 30884440
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 8856536
(E)-1-(5-bromothiophen-2-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 8833219
1-(1-benzofuran-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
CID 4797263
1-(5-bromothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 47104477
methyl (E)-3-[5-methoxy-4-(2-methoxy-2-oxoethoxy)-2-nitrophenyl]prop-2-enoate
CID 26435268
3-(4,5-dimethoxy-2-nitrophenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 4815913

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-bromothiophen-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-bromothiophen-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one (CID 8833244) is (E)-1-(5-bromothiophen-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-bromothiophen-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-bromothiophen-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2ccc(Br)s2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (E)-1-(5-bromothiophen-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one?
The InChIKey is BCKYANLDKONCOQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H12BrNO5S/c1-21-12-7-9(10(17(19)20)8-13(12)22-2)3-4-11(18)14-5-6-15(16)23-14/h3-8H,1-2H3/b4-3+.
What are the key properties of (E)-1-(5-bromothiophen-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one?
(E)-1-(5-bromothiophen-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one has a molecular weight of 398.23 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-bromothiophen-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 8833244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).