1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

C28H31N3O3S — CID 93003623

IUPAC1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCOc1cccc(C(=O)N2CCN(C(=O)CN3CCc4sccc4[C@@H]3c3ccccc3C)CC2)c1
InChIInChI=1S/C28H31N3O3S/c1-20-6-3-4-9-23(20)27-24-11-17-35-25(24)10-12-31(27)19-26(32)29-13-15-30(16-14-29)28(33)21-7-5-8-22(18-21)34-2/h3-9,11,17-18,27H,10,12-16,19H2,1-2H3/t27-/m0/s1
InChIKeyMABYHNGQWOOXAC-MHZLTWQESA-N
MW489.64 g/mol
LogP4.00
Rot. Bonds5

About 1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 93003623) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is 1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
PubChem CID93003623
Molecular FormulaC28H31N3O3S
Molecular Weight489.64 g/mol
Exact Mass489.21
IUPAC Name1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCOc1cccc(C(=O)N2CCN(C(=O)CN3CCc4sccc4[C@@H]3c3ccccc3C)CC2)c1
InChIInChI=1S/C28H31N3O3S/c1-20-6-3-4-9-23(20)27-24-11-17-35-25(24)10-12-31(27)19-26(32)29-13-15-30(16-14-29)28(33)21-7-5-8-22(18-21)34-2/h3-9,11,17-18,27H,10,12-16,19H2,1-2H3/t27-/m0/s1
InChIKeyMABYHNGQWOOXAC-MHZLTWQESA-N
XLogP4.00
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 98169578
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46074804
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-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93003650
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
2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 93003628
1-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 46074748
2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone
CID 98371873
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-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 93003646
2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]ethanone
CID 42873406
2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-pentylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 98406736

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 93003623) is 1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is COc1cccc(C(=O)N2CCN(C(=O)CN3CCc4sccc4[C@@H]3c3ccccc3C)CC2)c1.
What is the InChIKey of 1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The InChIKey is MABYHNGQWOOXAC-MHZLTWQESA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-20-6-3-4-9-23(20)27-24-11-17-35-25(24)10-12-31(27)19-26(32)29-13-15-30(16-14-29)28(33)21-7-5-8-22(18-21)34-2/h3-9,11,17-18,27H,10,12-16,19H2,1-2H3/t27-/m0/s1.
What are the key properties of 1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 489.64 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 93003623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).