(E)-1-(5-chlorothiophen-2-yl)-3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one

C19H20ClNO2S — CID 19555347

IUPAC(E)-1-(5-chlorothiophen-2-yl)-3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(Cl)s2)cc1CN1CCCC1
InChIInChI=1S/C19H20ClNO2S/c1-23-17-7-5-14(12-15(17)13-21-10-2-3-11-21)4-6-16(22)18-8-9-19(20)24-18/h4-9,12H,2-3,10-11,13H2,1H3/b6-4+
InChIKeyAMKHVWATZDLTRX-GQCTYLIASA-N
MW361.89 g/mol
LogP4.90
Rot. Bonds6

About (E)-1-(5-chlorothiophen-2-yl)-3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one

(E)-1-(5-chlorothiophen-2-yl)-3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one (PubChem CID 19555347) has the molecular formula C19H20ClNO2S and a molecular weight of 361.89 g/mol. Its IUPAC name is (E)-1-(5-chlorothiophen-2-yl)-3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-chlorothiophen-2-yl)-3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one
PubChem CID19555347
Molecular FormulaC19H20ClNO2S
Molecular Weight361.89 g/mol
Exact Mass361.09
IUPAC Name(E)-1-(5-chlorothiophen-2-yl)-3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(Cl)s2)cc1CN1CCCC1
InChIInChI=1S/C19H20ClNO2S/c1-23-17-7-5-14(12-15(17)13-21-10-2-3-11-21)4-6-16(22)18-8-9-19(20)24-18/h4-9,12H,2-3,10-11,13H2,1H3/b6-4+
InChIKeyAMKHVWATZDLTRX-GQCTYLIASA-N
XLogP4.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.89
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 19557090
3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid
CID 4195981
(E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 19555382
(E)-3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 19555288
1-(5-chlorothiophen-2-yl)-4-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]butane-1,4-dione
CID 4791187
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 8829961
(E)-1-(5-chlorothiophen-2-yl)-3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19555255
3-[4-methoxy-3-(methoxymethyl)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 4775209
(E)-3-(3,4-dimethoxyphenyl)-1-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-en-1-one
CID 8830206
(E)-3-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
CID 19557160
(E)-3-(1,3-benzodioxol-5-yl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 8895066
(E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19567517

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-chlorothiophen-2-yl)-3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(5-chlorothiophen-2-yl)-3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one (CID 19555347) is (E)-1-(5-chlorothiophen-2-yl)-3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-chlorothiophen-2-yl)-3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-chlorothiophen-2-yl)-3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(Cl)s2)cc1CN1CCCC1.
What is the InChIKey of (E)-1-(5-chlorothiophen-2-yl)-3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one?
The InChIKey is AMKHVWATZDLTRX-GQCTYLIASA-N. The full InChI is InChI=1S/C19H20ClNO2S/c1-23-17-7-5-14(12-15(17)13-21-10-2-3-11-21)4-6-16(22)18-8-9-19(20)24-18/h4-9,12H,2-3,10-11,13H2,1H3/b6-4+.
What are the key properties of (E)-1-(5-chlorothiophen-2-yl)-3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one?
(E)-1-(5-chlorothiophen-2-yl)-3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one has a molecular weight of 361.89 g/mol, XLogP of 4.90, 6 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-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 19555347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).