(E)-1-(3-bromothiophen-2-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one

C18H13BrO2S — CID 139071517

IUPAC(E)-1-(3-bromothiophen-2-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one
SMILESCOc1ccc2cc(/C=C/C(=O)c3sccc3Br)ccc2c1
InChIInChI=1S/C18H13BrO2S/c1-21-15-6-5-13-10-12(2-4-14(13)11-15)3-7-17(20)18-16(19)8-9-22-18/h2-11H,1H3/b7-3+
InChIKeyIJXXPZDVAGRZNO-XVNBXDOJSA-N
MW373.27 g/mol
LogP5.57
Rot. Bonds4

About (E)-1-(3-bromothiophen-2-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one

(E)-1-(3-bromothiophen-2-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one (PubChem CID 139071517) has the molecular formula C18H13BrO2S and a molecular weight of 373.27 g/mol. Its IUPAC name is (E)-1-(3-bromothiophen-2-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-bromothiophen-2-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one
PubChem CID139071517
Molecular FormulaC18H13BrO2S
Molecular Weight373.27 g/mol
Exact Mass371.98
IUPAC Name(E)-1-(3-bromothiophen-2-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one
SMILESCOc1ccc2cc(/C=C/C(=O)c3sccc3Br)ccc2c1
InChIInChI=1S/C18H13BrO2S/c1-21-15-6-5-13-10-12(2-4-14(13)11-15)3-7-17(20)18-16(19)8-9-22-18/h2-11H,1H3/b7-3+
InChIKeyIJXXPZDVAGRZNO-XVNBXDOJSA-N
XLogP5.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.27
LogP ≤ 55.57
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-(3-bromothiophen-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 139070112
(E)-3-(6-methoxynaphthalen-2-yl)-N,N-dimethylprop-2-enamide
CID 39001200
(E)-3-(6-methoxynaphthalen-2-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 7946120
1-(3-bromothiophen-2-yl)-3-thiophen-3-ylprop-2-en-1-one
CID 4139296
(E)-3-(3-bromo-4-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 9067365
3-(6-methoxynaphthalen-2-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4815904
(Z)-4-(6-methoxynaphthalen-2-yl)-3-methylbut-3-en-2-one
CID 103090788
(E)-N-(3,5-dimethoxyphenyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 9192243
(E)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 12680387
(E)-3-(5-bromothiophen-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 39051044
3-(6-methoxynaphthalen-2-yl)-2-methylprop-2-enal
CID 79331403
(E)-3-(6-methoxynaphthalen-2-yl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854375

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-bromothiophen-2-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3-bromothiophen-2-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one (CID 139071517) is (E)-1-(3-bromothiophen-2-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-bromothiophen-2-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-bromothiophen-2-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one is COc1ccc2cc(/C=C/C(=O)c3sccc3Br)ccc2c1.
What is the InChIKey of (E)-1-(3-bromothiophen-2-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one?
The InChIKey is IJXXPZDVAGRZNO-XVNBXDOJSA-N. The full InChI is InChI=1S/C18H13BrO2S/c1-21-15-6-5-13-10-12(2-4-14(13)11-15)3-7-17(20)18-16(19)8-9-22-18/h2-11H,1H3/b7-3+.
What are the key properties of (E)-1-(3-bromothiophen-2-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one?
(E)-1-(3-bromothiophen-2-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one has a molecular weight of 373.27 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-bromothiophen-2-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 139071517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).