2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3R)-4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]ethanone

C28H30FN3O3S — CID 129422938

IUPAC2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3R)-4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]ethanone
SMILESCOc1cccc(C(=O)N2CCN(C(=O)CN3CCc4sccc4[C@H]3c3cccc(F)c3)C[C@H]2C)c1
InChIInChI=1S/C28H30FN3O3S/c1-19-17-30(12-13-32(19)28(34)21-6-4-8-23(16-21)35-2)26(33)18-31-11-9-25-24(10-14-36-25)27(31)20-5-3-7-22(29)15-20/h3-8,10,14-16,19,27H,9,11-13,17-18H2,1-2H3/t19-,27-/m1/s1
InChIKeyLOBKSTFUBICNMD-XHCCPWGMSA-N
MW507.63 g/mol
LogP4.22
Rot. Bonds5

About 2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3R)-4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]ethanone

2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3R)-4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]ethanone (PubChem CID 129422938) has the molecular formula C28H30FN3O3S and a molecular weight of 507.63 g/mol. Its IUPAC name is 2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3R)-4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3R)-4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]ethanone
PubChem CID129422938
Molecular FormulaC28H30FN3O3S
Molecular Weight507.63 g/mol
Exact Mass507.20
IUPAC Name2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3R)-4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]ethanone
SMILESCOc1cccc(C(=O)N2CCN(C(=O)CN3CCc4sccc4[C@H]3c3cccc(F)c3)C[C@H]2C)c1
InChIInChI=1S/C28H30FN3O3S/c1-19-17-30(12-13-32(19)28(34)21-6-4-8-23(16-21)35-2)26(33)18-31-11-9-25-24(10-14-36-25)27(31)20-5-3-7-22(29)15-20/h3-8,10,14-16,19,27H,9,11-13,17-18H2,1-2H3/t19-,27-/m1/s1
InChIKeyLOBKSTFUBICNMD-XHCCPWGMSA-N
XLogP4.22
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3R)-4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[(3S)-4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 99731395
2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
CID 42873415
1-[(3R)-4-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93008196
1-[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93008150
2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3R)-3-methyl-4-(2-phenoxyacetyl)piperazin-1-yl]ethanone
CID 98637661
2-(4-fluorophenyl)-1-[(2S)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]ethanone
CID 93008192
3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(naphthalene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 46078601
(2S)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 93008244
1-[4-(3,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46078126
1-[(3R)-4-(3,5-dimethoxybenzoyl)-3-methylpiperazin-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93008121
(2R)-4-[2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methyl-N-(2-methylphenyl)piperazine-1-carboxamide
CID 98637873
1-[(3R)-4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 98372031

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3R)-4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3R)-4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]ethanone (CID 129422938) is 2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3R)-4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3R)-4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3R)-4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]ethanone is COc1cccc(C(=O)N2CCN(C(=O)CN3CCc4sccc4[C@H]3c3cccc(F)c3)C[C@H]2C)c1.
What is the InChIKey of 2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3R)-4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]ethanone?
The InChIKey is LOBKSTFUBICNMD-XHCCPWGMSA-N. The full InChI is InChI=1S/C28H30FN3O3S/c1-19-17-30(12-13-32(19)28(34)21-6-4-8-23(16-21)35-2)26(33)18-31-11-9-25-24(10-14-36-25)27(31)20-5-3-7-22(29)15-20/h3-8,10,14-16,19,27H,9,11-13,17-18H2,1-2H3/t19-,27-/m1/s1.
What are the key properties of 2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3R)-4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]ethanone?
2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3R)-4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]ethanone has a molecular weight of 507.63 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3R)-4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 129422938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).