(E)-3-(4-butoxy-3-methoxyphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one

C21H25NO3S — CID 30218903

IUPAC(E)-3-(4-butoxy-3-methoxyphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one
SMILESCCCCOc1ccc(/C=C/C(=O)N2CCc3sccc3C2)cc1OC
InChIInChI=1S/C21H25NO3S/c1-3-4-12-25-18-7-5-16(14-19(18)24-2)6-8-21(23)22-11-9-20-17(15-22)10-13-26-20/h5-8,10,13-14H,3-4,9,11-12,15H2,1-2H3/b8-6+
InChIKeyYXUYKJVTLOJUJM-SOFGYWHQSA-N
MW371.50 g/mol
LogP4.53
Rot. Bonds7

About (E)-3-(4-butoxy-3-methoxyphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one

(E)-3-(4-butoxy-3-methoxyphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one (PubChem CID 30218903) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is (E)-3-(4-butoxy-3-methoxyphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-butoxy-3-methoxyphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one
PubChem CID30218903
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name(E)-3-(4-butoxy-3-methoxyphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one
SMILESCCCCOc1ccc(/C=C/C(=O)N2CCc3sccc3C2)cc1OC
InChIInChI=1S/C21H25NO3S/c1-3-4-12-25-18-7-5-16(14-19(18)24-2)6-8-21(23)22-11-9-20-17(15-22)10-13-26-20/h5-8,10,13-14H,3-4,9,11-12,15H2,1-2H3/b8-6+
InChIKeyYXUYKJVTLOJUJM-SOFGYWHQSA-N
XLogP4.53
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.53
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-butoxy-3-methoxyphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-butoxy-3-methoxyphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one (CID 30218903) is (E)-3-(4-butoxy-3-methoxyphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-butoxy-3-methoxyphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-butoxy-3-methoxyphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one is CCCCOc1ccc(/C=C/C(=O)N2CCc3sccc3C2)cc1OC.
What is the InChIKey of (E)-3-(4-butoxy-3-methoxyphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one?
The InChIKey is YXUYKJVTLOJUJM-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-3-4-12-25-18-7-5-16(14-19(18)24-2)6-8-21(23)22-11-9-20-17(15-22)10-13-26-20/h5-8,10,13-14H,3-4,9,11-12,15H2,1-2H3/b8-6+.
What are the key properties of (E)-3-(4-butoxy-3-methoxyphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one?
(E)-3-(4-butoxy-3-methoxyphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one has a molecular weight of 371.50 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-butoxy-3-methoxyphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one is sourced from PubChem (CID 30218903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).