(E)-1-(5-chlorothiophen-2-yl)-3-[3-(2-methoxyethoxy)phenyl]prop-2-en-1-one

C16H15ClO3S — CID 52683130

IUPAC(E)-1-(5-chlorothiophen-2-yl)-3-[3-(2-methoxyethoxy)phenyl]prop-2-en-1-one
SMILESCOCCOc1cccc(/C=C/C(=O)c2ccc(Cl)s2)c1
InChIInChI=1S/C16H15ClO3S/c1-19-9-10-20-13-4-2-3-12(11-13)5-6-14(18)15-7-8-16(17)21-15/h2-8,11H,9-10H2,1H3/b6-5+
InChIKeyXHMDHBZYCQRBGQ-AATRIKPKSA-N
MW322.81 g/mol
LogP4.32
Rot. Bonds7

About (E)-1-(5-chlorothiophen-2-yl)-3-[3-(2-methoxyethoxy)phenyl]prop-2-en-1-one

(E)-1-(5-chlorothiophen-2-yl)-3-[3-(2-methoxyethoxy)phenyl]prop-2-en-1-one (PubChem CID 52683130) has the molecular formula C16H15ClO3S and a molecular weight of 322.81 g/mol. Its IUPAC name is (E)-1-(5-chlorothiophen-2-yl)-3-[3-(2-methoxyethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-chlorothiophen-2-yl)-3-[3-(2-methoxyethoxy)phenyl]prop-2-en-1-one
PubChem CID52683130
Molecular FormulaC16H15ClO3S
Molecular Weight322.81 g/mol
Exact Mass322.04
IUPAC Name(E)-1-(5-chlorothiophen-2-yl)-3-[3-(2-methoxyethoxy)phenyl]prop-2-en-1-one
SMILESCOCCOc1cccc(/C=C/C(=O)c2ccc(Cl)s2)c1
InChIInChI=1S/C16H15ClO3S/c1-19-9-10-20-13-4-2-3-12(11-13)5-6-14(18)15-7-8-16(17)21-15/h2-8,11H,9-10H2,1H3/b6-5+
InChIKeyXHMDHBZYCQRBGQ-AATRIKPKSA-N
XLogP4.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.81
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dichlorophenyl)-3-[3-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 75900357
(E)-3-[3-(2-methoxyethoxy)phenyl]-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one
CID 52683145
(E)-3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 19555288
2-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 6179798
(E)-3-(3-butoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
CID 89063546
methyl 4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]benzoate
CID 3596046
3-[3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22683970
(E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 19555382
(E)-1-(5-chlorothiophen-2-yl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 19556949
(E)-1-(5-chlorothiophen-2-yl)-3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 19555347
1,5-bis(3-butoxyphenyl)penta-1,4-dien-3-one
CID 77385934
(Z)-2-acetamido-3-[3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 54848318

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-chlorothiophen-2-yl)-3-[3-(2-methoxyethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(5-chlorothiophen-2-yl)-3-[3-(2-methoxyethoxy)phenyl]prop-2-en-1-one (CID 52683130) is (E)-1-(5-chlorothiophen-2-yl)-3-[3-(2-methoxyethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-chlorothiophen-2-yl)-3-[3-(2-methoxyethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-chlorothiophen-2-yl)-3-[3-(2-methoxyethoxy)phenyl]prop-2-en-1-one is COCCOc1cccc(/C=C/C(=O)c2ccc(Cl)s2)c1.
What is the InChIKey of (E)-1-(5-chlorothiophen-2-yl)-3-[3-(2-methoxyethoxy)phenyl]prop-2-en-1-one?
The InChIKey is XHMDHBZYCQRBGQ-AATRIKPKSA-N. The full InChI is InChI=1S/C16H15ClO3S/c1-19-9-10-20-13-4-2-3-12(11-13)5-6-14(18)15-7-8-16(17)21-15/h2-8,11H,9-10H2,1H3/b6-5+.
What are the key properties of (E)-1-(5-chlorothiophen-2-yl)-3-[3-(2-methoxyethoxy)phenyl]prop-2-en-1-one?
(E)-1-(5-chlorothiophen-2-yl)-3-[3-(2-methoxyethoxy)phenyl]prop-2-en-1-one has a molecular weight of 322.81 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-chlorothiophen-2-yl)-3-[3-(2-methoxyethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 52683130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).