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

C102H96Br2Cl2F2N6O6S6 — CID 165068780

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-[(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

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 (PubChem CID 165068780) has the molecular formula C102H96Br2Cl2F2N6O6S6 and a molecular weight of 1963.04 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;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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 165068780
• Molecular Formula: C102H96Br2Cl2F2N6O6S6
• Molecular Weight: 1963.04 g/mol
• Exact Mass: 1958.34
• IUPAC Name: 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
• SMILES: C=CC(=O)N1Cc2cc(Br)sc2[C@@H](c2ccccc2C)C1.C=CC(=O)N1Cc2cc(Br)sc2[C@H](c2ccccc2C)C1.C=CC(=O)N1Cc2sc(Cl)cc2[C@@H](c2ccccc2F)C1.C=CC(=O)N1Cc2sc(Cl)cc2[C@H](c2ccccc2F)C1.C=CC(=O)N[C@H]1Cc2ccsc2[C@@H](c2ccccc2C)C1.C=CC(=O)N[C@H]1Cc2ccsc2[C@H](c2ccccc2C)C1
• InChI: InChI=1S/2C18H19NOS.2C17H16BrNOS.2C16H13ClFNOS/c2*1-3-17(20)19-14-10-13-8-9-21-18(13)16(11-14)15-7-5-4-6-12(15)2;2*1-3-16(20)19-9-12-8-15(18)21-17(12)14(10-19)13-7-5-4-6-11(13)2;2*1-2-16(20)19-8-12(10-5-3-4-6-13(10)18)11-7-15(17)21-14(11)9-19/h2*3-9,14,16H,1,10-11H2,2H3,(H,19,20);2*3-8,14H,1,9-10H2,2H3;2*2-7,12H,1,8-9H2/t14-,16+;14-,16-;2*14-;2*12-/m001010/s1
• InChIKey: SKECWJHYTIPMJP-BOLSLSNNSA-N
• XLogP: 24.97
• TPSA: 139.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1963.04
LogP ≤ 5	24.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

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;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?

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;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) is 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.

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;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?

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;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 is C=CC(=O)N1Cc2cc(Br)sc2[C@@H](c2ccccc2C)C1.C=CC(=O)N1Cc2cc(Br)sc2[C@H](c2ccccc2C)C1.C=CC(=O)N1Cc2sc(Cl)cc2[C@@H](c2ccccc2F)C1.C=CC(=O)N1Cc2sc(Cl)cc2[C@H](c2ccccc2F)C1.C=CC(=O)N[C@H]1Cc2ccsc2[C@@H](c2ccccc2C)C1.C=CC(=O)N[C@H]1Cc2ccsc2[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;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?

The InChIKey is SKECWJHYTIPMJP-BOLSLSNNSA-N. The full InChI is InChI=1S/2C18H19NOS.2C17H16BrNOS.2C16H13ClFNOS/c2*1-3-17(20)19-14-10-13-8-9-21-18(13)16(11-14)15-7-5-4-6-12(15)2;2*1-3-16(20)19-9-12-8-15(18)21-17(12)14(10-19)13-7-5-4-6-11(13)2;2*1-2-16(20)19-8-12(10-5-3-4-6-13(10)18)11-7-15(17)21-14(11)9-19/h2*3-9,14,16H,1,10-11H2,2H3,(H,19,20);2*3-8,14H,1,9-10H2,2H3;2*2-7,12H,1,8-9H2/t14-,16+;14-,16-;2*14-;2*12-/m001010/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-[(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?

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 has a molecular weight of 1963.04 g/mol, XLogP of 24.97, 14 rotatable bonds, 2 hydrogen bond donors, and 12 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;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 is sourced from PubChem (CID 165068780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).