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

C15H14BrNO2S — CID 47120202

IUPAC(E)-3-(5-bromofuran-2-yl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one
SMILESCC1c2ccsc2CCN1C(=O)/C=C/c1ccc(Br)o1
InChIInChI=1S/C15H14BrNO2S/c1-10-12-7-9-20-13(12)6-8-17(10)15(18)5-3-11-2-4-14(16)19-11/h2-5,7,9-10H,6,8H2,1H3/b5-3+
InChIKeyATGNIBOASWIROO-HWKANZROSA-N
MW352.25 g/mol
LogP4.26
Rot. Bonds2

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

(E)-3-(5-bromofuran-2-yl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one (PubChem CID 47120202) has the molecular formula C15H14BrNO2S and a molecular weight of 352.25 g/mol. Its IUPAC name is (E)-3-(5-bromofuran-2-yl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-bromofuran-2-yl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one
PubChem CID47120202
Molecular FormulaC15H14BrNO2S
Molecular Weight352.25 g/mol
Exact Mass350.99
IUPAC Name(E)-3-(5-bromofuran-2-yl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one
SMILESCC1c2ccsc2CCN1C(=O)/C=C/c1ccc(Br)o1
InChIInChI=1S/C15H14BrNO2S/c1-10-12-7-9-20-13(12)6-8-17(10)15(18)5-3-11-2-4-14(16)19-11/h2-5,7,9-10H,6,8H2,1H3/b5-3+
InChIKeyATGNIBOASWIROO-HWKANZROSA-N
XLogP4.26
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-bromophenyl)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
CID 8949528
(E)-3-(5-bromothiophen-2-yl)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
CID 8949622
(E)-3-(2-chlorophenyl)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
CID 8948912
(E)-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 8949412
1-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-2-methylpiperidine-4-carboxylic acid
CID 106742138
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
CID 8949866
(E)-3-(1-benzyltriazol-4-yl)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
CID 8950000
(E)-3-(3-fluoro-4-methoxyphenyl)-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
CID 8949818
2-[4-[(E)-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 24504566
N-ethyl-N,4-dimethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 116655108
2,2-difluoro-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 103604023
(2,4-dibromophenyl)-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 107952195

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromofuran-2-yl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(5-bromofuran-2-yl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one (CID 47120202) is (E)-3-(5-bromofuran-2-yl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-bromofuran-2-yl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-bromofuran-2-yl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one is CC1c2ccsc2CCN1C(=O)/C=C/c1ccc(Br)o1.
What is the InChIKey of (E)-3-(5-bromofuran-2-yl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one?
The InChIKey is ATGNIBOASWIROO-HWKANZROSA-N. The full InChI is InChI=1S/C15H14BrNO2S/c1-10-12-7-9-20-13(12)6-8-17(10)15(18)5-3-11-2-4-14(16)19-11/h2-5,7,9-10H,6,8H2,1H3/b5-3+.
What are the key properties of (E)-3-(5-bromofuran-2-yl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one?
(E)-3-(5-bromofuran-2-yl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one has a molecular weight of 352.25 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromofuran-2-yl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one is sourced from PubChem (CID 47120202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).