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

C30H35N3O2S — CID 42876279

IUPAC2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(3-phenylpropanoyl)piperazin-1-yl]propan-1-one
SMILESCc1ccccc1C1c2ccsc2CCN1C(C)C(=O)N1CCN(C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C30H35N3O2S/c1-22-8-6-7-11-25(22)29-26-15-21-36-27(26)14-16-33(29)23(2)30(35)32-19-17-31(18-20-32)28(34)13-12-24-9-4-3-5-10-24/h3-11,15,21,23,29H,12-14,16-20H2,1-2H3
InChIKeyZKTCIMGOMBCCPT-UHFFFAOYSA-N
MW501.70 g/mol
LogP4.70
Rot. Bonds6

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

2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(3-phenylpropanoyl)piperazin-1-yl]propan-1-one (PubChem CID 42876279) has the molecular formula C30H35N3O2S and a molecular weight of 501.70 g/mol. Its IUPAC name is 2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(3-phenylpropanoyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(3-phenylpropanoyl)piperazin-1-yl]propan-1-one
PubChem CID42876279
Molecular FormulaC30H35N3O2S
Molecular Weight501.70 g/mol
Exact Mass501.24
IUPAC Name2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(3-phenylpropanoyl)piperazin-1-yl]propan-1-one
SMILESCc1ccccc1C1c2ccsc2CCN1C(C)C(=O)N1CCN(C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C30H35N3O2S/c1-22-8-6-7-11-25(22)29-26-15-21-36-27(26)14-16-33(29)23(2)30(35)32-19-17-31(18-20-32)28(34)13-12-24-9-4-3-5-10-24/h3-11,15,21,23,29H,12-14,16-20H2,1-2H3
InChIKeyZKTCIMGOMBCCPT-UHFFFAOYSA-N
XLogP4.70
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.70
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]pentan-1-one
CID 42876278
1-[4-[(2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]hexan-1-one
CID 129427428
1-[4-[(2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 129427484
(2S)-1-[4-(2-chloroacetyl)-1,4-diazepan-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 93008538
ethyl 4-[4-[(2R)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]-4-oxobutanoate
CID 129427265
(2R)-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 98637912
(2S)-1-[4-[(2R)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one
CID 129427700
1-[4-[2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanoyl]piperazin-1-yl]butan-1-one
CID 42876184
(2R)-1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 129427511
2,2-dimethyl-1-[4-[(2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 93008543
1-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-phenylpropan-1-one
CID 7237818
(2R)-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 98637989

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-(3-phenylpropanoyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(3-phenylpropanoyl)piperazin-1-yl]propan-1-one (CID 42876279) is 2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(3-phenylpropanoyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(3-phenylpropanoyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(3-phenylpropanoyl)piperazin-1-yl]propan-1-one is Cc1ccccc1C1c2ccsc2CCN1C(C)C(=O)N1CCN(C(=O)CCc2ccccc2)CC1.
What is the InChIKey of 2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(3-phenylpropanoyl)piperazin-1-yl]propan-1-one?
The InChIKey is ZKTCIMGOMBCCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O2S/c1-22-8-6-7-11-25(22)29-26-15-21-36-27(26)14-16-33(29)23(2)30(35)32-19-17-31(18-20-32)28(34)13-12-24-9-4-3-5-10-24/h3-11,15,21,23,29H,12-14,16-20H2,1-2H3.
What are the key properties of 2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(3-phenylpropanoyl)piperazin-1-yl]propan-1-one?
2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(3-phenylpropanoyl)piperazin-1-yl]propan-1-one has a molecular weight of 501.70 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 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-(3-phenylpropanoyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 42876279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).