(E)-3-(5-bromothiophen-2-yl)-1-[5-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-pyridinyl]prop-2-en-1-one

C19H11Br2NO2S2 — CID 6263333

IUPAC(E)-3-(5-bromothiophen-2-yl)-1-[5-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-pyridinyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)s1)c1cncc(C(=O)/C=C/c2ccc(Br)s2)c1
InChIInChI=1S/C19H11Br2NO2S2/c20-18-7-3-14(25-18)1-5-16(23)12-9-13(11-22-10-12)17(24)6-2-15-4-8-19(21)26-15/h1-11H/b5-1+,6-2+
InChIKeySGCXXNMUGOAFLC-IJIVKGSJSA-N
MW509.24 g/mol
LogP6.52
Rot. Bonds6

About (E)-3-(5-bromothiophen-2-yl)-1-[5-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-pyridinyl]prop-2-en-1-one

(E)-3-(5-bromothiophen-2-yl)-1-[5-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-pyridinyl]prop-2-en-1-one (PubChem CID 6263333) has the molecular formula C19H11Br2NO2S2 and a molecular weight of 509.24 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-1-[5-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-pyridinyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-1-[5-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-pyridinyl]prop-2-en-1-one
PubChem CID6263333
Molecular FormulaC19H11Br2NO2S2
Molecular Weight509.24 g/mol
Exact Mass506.86
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-1-[5-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-pyridinyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)s1)c1cncc(C(=O)/C=C/c2ccc(Br)s2)c1
InChIInChI=1S/C19H11Br2NO2S2/c20-18-7-3-14(25-18)1-5-16(23)12-9-13(11-22-10-12)17(24)6-2-15-4-8-19(21)26-15/h1-11H/b5-1+,6-2+
InChIKeySGCXXNMUGOAFLC-IJIVKGSJSA-N
XLogP6.52
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.24
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-1-[5-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-pyridinyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-1-[5-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-pyridinyl]prop-2-en-1-one (CID 6263333) is (E)-3-(5-bromothiophen-2-yl)-1-[5-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-pyridinyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-1-[5-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-pyridinyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-1-[5-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-pyridinyl]prop-2-en-1-one is O=C(/C=C/c1ccc(Br)s1)c1cncc(C(=O)/C=C/c2ccc(Br)s2)c1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-1-[5-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-pyridinyl]prop-2-en-1-one?
The InChIKey is SGCXXNMUGOAFLC-IJIVKGSJSA-N. The full InChI is InChI=1S/C19H11Br2NO2S2/c20-18-7-3-14(25-18)1-5-16(23)12-9-13(11-22-10-12)17(24)6-2-15-4-8-19(21)26-15/h1-11H/b5-1+,6-2+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-1-[5-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-pyridinyl]prop-2-en-1-one?
(E)-3-(5-bromothiophen-2-yl)-1-[5-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-pyridinyl]prop-2-en-1-one has a molecular weight of 509.24 g/mol, XLogP of 6.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-1-[5-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-pyridinyl]prop-2-en-1-one is sourced from PubChem (CID 6263333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).