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

C16H15BrO4S — CID 19569502

IUPAC(E)-1-(4-bromothiophen-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(OC)cc1/C=C/C(=O)c1cc(Br)cs1
InChIInChI=1S/C16H15BrO4S/c1-19-13-8-15(21-3)14(20-2)6-10(13)4-5-12(18)16-7-11(17)9-22-16/h4-9H,1-3H3/b5-4+
InChIKeyMHPUIAJQCTUDOU-SNAWJCMRSA-N
MW383.26 g/mol
LogP4.43
Rot. Bonds6

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

(E)-1-(4-bromothiophen-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 19569502) has the molecular formula C16H15BrO4S and a molecular weight of 383.26 g/mol. Its IUPAC name is (E)-1-(4-bromothiophen-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromothiophen-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID19569502
Molecular FormulaC16H15BrO4S
Molecular Weight383.26 g/mol
Exact Mass381.99
IUPAC Name(E)-1-(4-bromothiophen-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(OC)cc1/C=C/C(=O)c1cc(Br)cs1
InChIInChI=1S/C16H15BrO4S/c1-19-13-8-15(21-3)14(20-2)6-10(13)4-5-12(18)16-7-11(17)9-22-16/h4-9H,1-3H3/b5-4+
InChIKeyMHPUIAJQCTUDOU-SNAWJCMRSA-N
XLogP4.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.26
LogP ≤ 54.43
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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Related Compounds

(E)-1-(4-methylthiophen-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 155517602
(E)-1-(4-bromothiophen-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
CID 19569455
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 8856536
(E)-1,3-bis(2-bromo-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 6000582
(E)-1-(2,5-dimethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7515331
3-(5-bromo-2,4-dimethoxyphenyl)prop-2-enoic acid
CID 876360
(E)-1-(4-bromothiophen-2-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one
CID 19569577
(E)-1-(4-bromothiophen-2-yl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 19569640
6-bromo-3-[3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]chromen-2-one
CID 4670842
6-bromo-3-[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]chromen-2-one
CID 6181512
(E)-1-(5-bromothiophen-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
CID 8833244
(E)-1-(1-methylpyrazol-3-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 19565354

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromothiophen-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromothiophen-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 19569502) is (E)-1-(4-bromothiophen-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromothiophen-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromothiophen-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(OC)c(OC)cc1/C=C/C(=O)c1cc(Br)cs1.
What is the InChIKey of (E)-1-(4-bromothiophen-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is MHPUIAJQCTUDOU-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H15BrO4S/c1-19-13-8-15(21-3)14(20-2)6-10(13)4-5-12(18)16-7-11(17)9-22-16/h4-9H,1-3H3/b5-4+.
What are the key properties of (E)-1-(4-bromothiophen-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-(4-bromothiophen-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 383.26 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromothiophen-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19569502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).