(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-(4-bromothiophen-2-yl)prop-2-en-1-one

C14H12Br2OS2 — CID 19544928

IUPAC(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-(4-bromothiophen-2-yl)prop-2-en-1-one
SMILESCCCc1sc(C(=O)/C=C/c2cc(Br)cs2)cc1Br
InChIInChI=1S/C14H12Br2OS2/c1-2-3-13-11(16)7-14(19-13)12(17)5-4-10-6-9(15)8-18-10/h4-8H,2-3H2,1H3/b5-4+
InChIKeyZCZNVOZONSIZHW-SNAWJCMRSA-N
MW420.19 g/mol
LogP6.18
Rot. Bonds5

About (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-(4-bromothiophen-2-yl)prop-2-en-1-one

(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-(4-bromothiophen-2-yl)prop-2-en-1-one (PubChem CID 19544928) has the molecular formula C14H12Br2OS2 and a molecular weight of 420.19 g/mol. Its IUPAC name is (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-(4-bromothiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-(4-bromothiophen-2-yl)prop-2-en-1-one
PubChem CID19544928
Molecular FormulaC14H12Br2OS2
Molecular Weight420.19 g/mol
Exact Mass417.87
IUPAC Name(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-(4-bromothiophen-2-yl)prop-2-en-1-one
SMILESCCCc1sc(C(=O)/C=C/c2cc(Br)cs2)cc1Br
InChIInChI=1S/C14H12Br2OS2/c1-2-3-13-11(16)7-14(19-13)12(17)5-4-10-6-9(15)8-18-10/h4-8H,2-3H2,1H3/b5-4+
InChIKeyZCZNVOZONSIZHW-SNAWJCMRSA-N
XLogP6.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.19
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 19544850
4-bromo-5-propylthiophene-2-carboxylic acid
CID 3843134
(2E,4Z)-1-(4-bromo-5-propylthiophen-2-yl)-4-chloro-5-phenylpenta-2,4-dien-1-one
CID 19544992
(E)-1-(4-bromothiophen-2-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one
CID 19569577
(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-(phenoxymethyl)furan-2-yl]prop-2-en-1-one
CID 19545007
(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19544817
(E)-3-(4-bromothiophen-2-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 19543518
3-(4-bromothiophen-2-yl)-N-propylsulfonylprop-2-enamide
CID 71987845
(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19544939
(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19544872
(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19544982
(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19544925

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-(4-bromothiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-(4-bromothiophen-2-yl)prop-2-en-1-one (CID 19544928) is (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-(4-bromothiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-(4-bromothiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-(4-bromothiophen-2-yl)prop-2-en-1-one is CCCc1sc(C(=O)/C=C/c2cc(Br)cs2)cc1Br.
What is the InChIKey of (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-(4-bromothiophen-2-yl)prop-2-en-1-one?
The InChIKey is ZCZNVOZONSIZHW-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H12Br2OS2/c1-2-3-13-11(16)7-14(19-13)12(17)5-4-10-6-9(15)8-18-10/h4-8H,2-3H2,1H3/b5-4+.
What are the key properties of (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-(4-bromothiophen-2-yl)prop-2-en-1-one?
(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-(4-bromothiophen-2-yl)prop-2-en-1-one has a molecular weight of 420.19 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-(4-bromothiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 19544928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).