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

C28H31N3O2S2 — CID 42873406

IUPAC2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]ethanone
SMILESCc1ccccc1C1c2ccsc2CCN1CC(=O)N1CCN(C(=O)CSc2ccccc2)CC1
InChIInChI=1S/C28H31N3O2S2/c1-21-7-5-6-10-23(21)28-24-12-18-34-25(24)11-13-31(28)19-26(32)29-14-16-30(17-15-29)27(33)20-35-22-8-3-2-4-9-22/h2-10,12,18,28H,11,13-17,19-20H2,1H3
InChIKeyUYHPABMZQJPTCK-UHFFFAOYSA-N
MW505.71 g/mol
LogP4.47
Rot. Bonds6

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

2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]ethanone (PubChem CID 42873406) has the molecular formula C28H31N3O2S2 and a molecular weight of 505.71 g/mol. Its IUPAC name is 2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]ethanone
PubChem CID42873406
Molecular FormulaC28H31N3O2S2
Molecular Weight505.71 g/mol
Exact Mass505.19
IUPAC Name2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]ethanone
SMILESCc1ccccc1C1c2ccsc2CCN1CC(=O)N1CCN(C(=O)CSc2ccccc2)CC1
InChIInChI=1S/C28H31N3O2S2/c1-21-7-5-6-10-23(21)28-24-12-18-34-25(24)11-13-31(28)19-26(32)29-14-16-30(17-15-29)27(33)20-35-22-8-3-2-4-9-22/h2-10,12,18,28H,11,13-17,19-20H2,1H3
InChIKeyUYHPABMZQJPTCK-UHFFFAOYSA-N
XLogP4.47
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.71
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
2,2-dimethyl-1-[4-[2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 93003636
3,3-dimethyl-1-[4-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 93003661
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
2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylsulfanylacetyl)-1,4-diazepan-1-yl]ethanone
CID 46168012
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
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-methoxybenzoyl)piperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93003623
1-[(3R)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93008126
2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(2-phenylsulfanylacetyl)piperazin-1-yl]ethanone
CID 46078177
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
3,3-dimethyl-1-[(2R)-2-methyl-4-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]butan-1-one
CID 93008104

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]ethanone?
The IUPAC name of 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) is 2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]ethanone is Cc1ccccc1C1c2ccsc2CCN1CC(=O)N1CCN(C(=O)CSc2ccccc2)CC1.
What is the InChIKey of 2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]ethanone?
The InChIKey is UYHPABMZQJPTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2S2/c1-21-7-5-6-10-23(21)28-24-12-18-34-25(24)11-13-31(28)19-26(32)29-14-16-30(17-15-29)27(33)20-35-22-8-3-2-4-9-22/h2-10,12,18,28H,11,13-17,19-20H2,1H3.
What are the key properties of 2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]ethanone?
2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]ethanone has a molecular weight of 505.71 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 42873406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).