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

C21H25NO2S — CID 19557090

IUPAC(E)-1-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one
SMILESCCc1ccc(C(=O)/C=C/c2ccc(OC)c(CN3CCCC3)c2)s1
InChIInChI=1S/C21H25NO2S/c1-3-18-8-11-21(25-18)19(23)9-6-16-7-10-20(24-2)17(14-16)15-22-12-4-5-13-22/h6-11,14H,3-5,12-13,15H2,1-2H3/b9-6+
InChIKeyHBASUBSFEZGPJP-RMKNXTFCSA-N
MW355.50 g/mol
LogP4.81
Rot. Bonds7

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

(E)-1-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one (PubChem CID 19557090) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is (E)-1-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one
PubChem CID19557090
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Name(E)-1-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one
SMILESCCc1ccc(C(=O)/C=C/c2ccc(OC)c(CN3CCCC3)c2)s1
InChIInChI=1S/C21H25NO2S/c1-3-18-8-11-21(25-18)19(23)9-6-16-7-10-20(24-2)17(14-16)15-22-12-4-5-13-22/h6-11,14H,3-5,12-13,15H2,1-2H3/b9-6+
InChIKeyHBASUBSFEZGPJP-RMKNXTFCSA-N
XLogP4.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 54.81
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-chlorothiophen-2-yl)-3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 19555347
3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid
CID 4195981
(E)-1-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 19557163
(E)-3-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
CID 19557160
(E)-3-[3-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
CID 19557189
(E)-1-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19557036
(E)-1-(5-ethylthiophen-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
CID 34049102
(E)-3-(3,5-dimethoxyphenyl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
CID 27819445
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 8829961
(E)-1-(3-bromophenyl)-3-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-en-1-one
CID 19550945
(E)-3-(3,4-dimethoxyphenyl)-1-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-en-1-one
CID 8830206
3-[4-methoxy-3-(methoxymethyl)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 4775209

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one (CID 19557090) is (E)-1-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one is CCc1ccc(C(=O)/C=C/c2ccc(OC)c(CN3CCCC3)c2)s1.
What is the InChIKey of (E)-1-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one?
The InChIKey is HBASUBSFEZGPJP-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H25NO2S/c1-3-18-8-11-21(25-18)19(23)9-6-16-7-10-20(24-2)17(14-16)15-22-12-4-5-13-22/h6-11,14H,3-5,12-13,15H2,1-2H3/b9-6+.
What are the key properties of (E)-1-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one?
(E)-1-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one has a molecular weight of 355.50 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 19557090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).