1-[(7S)-2-bromo-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one

C17H16BrNOS — CID 155140996

IUPAC1-[(7S)-2-bromo-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2cc(Br)sc2[C@@H](c2ccccc2C)C1
InChIInChI=1S/C17H16BrNOS/c1-3-16(20)19-9-12-8-15(18)21-17(12)14(10-19)13-7-5-4-6-11(13)2/h3-8,14H,1,9-10H2,2H3/t14-/m1/s1
InChIKeyBNRATHLYNAQNEP-CQSZACIVSA-N
MW362.29 g/mol
LogP4.48
Rot. Bonds2

About 1-[(7S)-2-bromo-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one

1-[(7S)-2-bromo-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one (PubChem CID 155140996) has the molecular formula C17H16BrNOS and a molecular weight of 362.29 g/mol. Its IUPAC name is 1-[(7S)-2-bromo-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(7S)-2-bromo-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
PubChem CID155140996
Molecular FormulaC17H16BrNOS
Molecular Weight362.29 g/mol
Exact Mass361.01
IUPAC Name1-[(7S)-2-bromo-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2cc(Br)sc2[C@@H](c2ccccc2C)C1
InChIInChI=1S/C17H16BrNOS/c1-3-16(20)19-9-12-8-15(18)21-17(12)14(10-19)13-7-5-4-6-11(13)2/h3-8,14H,1,9-10H2,2H3/t14-/m1/s1
InChIKeyBNRATHLYNAQNEP-CQSZACIVSA-N
XLogP4.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4R)-2-methyl-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 164785772
1-[(7S)-2-bromo-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one;1-[(7R)-2-bromo-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one;1-[(4S)-2-chloro-4-(2-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one;1-[(4R)-2-chloro-4-(2-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one;N-[(5R,7S)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]prop-2-enamide;N-[(5R,7R)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]prop-2-enamide
CID 165068780
(E)-1-[(7S)-2-chloro-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4,4,4-trifluorobut-2-en-1-one;(E)-1-[(7R)-2-chloro-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4,4,4-trifluorobut-2-en-1-one
CID 164971739
1-[(4S)-2-methyl-4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 155698273
2-[(4S)-7-bromo-2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-4-yl]benzaldehyde
CID 155698287
1-[(4S)-6-bromo-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-6-bromo-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-6-bromo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-6-bromo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-4-methyl-4-phenyl-1,3-dihydroisoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-4-methyl-4-phenyl-1,3-dihydroisoquinolin-2-yl]prop-2-en-1-one
CID 164966318
1-(4-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 144832355
(E)-1-[(4S)-2-methyl-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-phenylprop-2-en-1-one
CID 164785870
1-[(4S)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 155140645
1-[(4R)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 155140628
(E)-4-bromo-1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one
CID 155140660
1-[(4S)-2-chloro-4-(2-ethylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 155140849

Frequently Asked Questions

What is the IUPAC name of 1-[(7S)-2-bromo-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one?
The IUPAC name of 1-[(7S)-2-bromo-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one (CID 155140996) is 1-[(7S)-2-bromo-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(7S)-2-bromo-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(7S)-2-bromo-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one is C=CC(=O)N1Cc2cc(Br)sc2[C@@H](c2ccccc2C)C1.
What is the InChIKey of 1-[(7S)-2-bromo-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one?
The InChIKey is BNRATHLYNAQNEP-CQSZACIVSA-N. The full InChI is InChI=1S/C17H16BrNOS/c1-3-16(20)19-9-12-8-15(18)21-17(12)14(10-19)13-7-5-4-6-11(13)2/h3-8,14H,1,9-10H2,2H3/t14-/m1/s1.
What are the key properties of 1-[(7S)-2-bromo-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one?
1-[(7S)-2-bromo-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one has a molecular weight of 362.29 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S)-2-bromo-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 155140996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).