(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

C15H14BrNOS2 — CID 8949622

IUPAC(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
SMILESC[C@H]1c2ccsc2CCN1C(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C15H14BrNOS2/c1-10-12-7-9-19-13(12)6-8-17(10)15(18)5-3-11-2-4-14(16)20-11/h2-5,7,9-10H,6,8H2,1H3/b5-3+/t10-/m0/s1
InChIKeyCFIZRYDDASQHMX-GFAPAMAISA-N
MW368.32 g/mol
LogP4.73
Rot. Bonds2

About (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

(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 (PubChem CID 8949622) has the molecular formula C15H14BrNOS2 and a molecular weight of 368.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID8949622
Molecular FormulaC15H14BrNOS2
Molecular Weight368.32 g/mol
Exact Mass366.97
IUPAC Name(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
SMILESC[C@H]1c2ccsc2CCN1C(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C15H14BrNOS2/c1-10-12-7-9-19-13(12)6-8-17(10)15(18)5-3-11-2-4-14(16)20-11/h2-5,7,9-10H,6,8H2,1H3/b5-3+/t10-/m0/s1
InChIKeyCFIZRYDDASQHMX-GFAPAMAISA-N
XLogP4.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 54.73
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-bromofuran-2-yl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one
CID 47120202
(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
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
1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102775201
(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
N-ethyl-N,4-dimethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 116655108
(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
2,2-difluoro-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 103604023
5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)thiophene-2-carboxylic acid
CID 60722425
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1c2ccsc2CCN1C(=O)/C=C/c1ccc(Br)s1.
What is the InChIKey of (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?
The InChIKey is CFIZRYDDASQHMX-GFAPAMAISA-N. The full InChI is InChI=1S/C15H14BrNOS2/c1-10-12-7-9-19-13(12)6-8-17(10)15(18)5-3-11-2-4-14(16)20-11/h2-5,7,9-10H,6,8H2,1H3/b5-3+/t10-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 368.32 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 8949622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).