1-[(2R)-2-methyl-4-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-2-thiophen-2-ylethanone

C27H31N3O2S2 — CID 93008042

IUPAC1-[(2R)-2-methyl-4-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-2-thiophen-2-ylethanone
SMILESCc1ccc([C@@H]2c3ccsc3CCN2CC(=O)N2CCN(C(=O)Cc3cccs3)[C@H](C)C2)cc1
InChIInChI=1S/C27H31N3O2S2/c1-19-5-7-21(8-6-19)27-23-10-15-34-24(23)9-11-29(27)18-26(32)28-12-13-30(20(2)17-28)25(31)16-22-4-3-14-33-22/h3-8,10,14-15,20,27H,9,11-13,16-18H2,1-2H3/t20-,27-/m1/s1
InChIKeyQTBRXHCTMXGSEL-NFQMXDRXSA-N
MW493.70 g/mol
LogP4.37
Rot. Bonds5

About 1-[(2R)-2-methyl-4-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-2-thiophen-2-ylethanone

1-[(2R)-2-methyl-4-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 93008042) has the molecular formula C27H31N3O2S2 and a molecular weight of 493.70 g/mol. Its IUPAC name is 1-[(2R)-2-methyl-4-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(2R)-2-methyl-4-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-2-thiophen-2-ylethanone
PubChem CID93008042
Molecular FormulaC27H31N3O2S2
Molecular Weight493.70 g/mol
Exact Mass493.19
IUPAC Name1-[(2R)-2-methyl-4-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-2-thiophen-2-ylethanone
SMILESCc1ccc([C@@H]2c3ccsc3CCN2CC(=O)N2CCN(C(=O)Cc3cccs3)[C@H](C)C2)cc1
InChIInChI=1S/C27H31N3O2S2/c1-19-5-7-21(8-6-19)27-23-10-15-34-24(23)9-11-29(27)18-26(32)28-12-13-30(20(2)17-28)25(31)16-22-4-3-14-33-22/h3-8,10,14-15,20,27H,9,11-13,16-18H2,1-2H3/t20-,27-/m1/s1
InChIKeyQTBRXHCTMXGSEL-NFQMXDRXSA-N
XLogP4.37
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.70
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2R)-2-methyl-4-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-2-thiophen-2-ylethanone with MolForge

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Related Compounds

1-[4-(2-chloroacetyl)-3-methylpiperazin-1-yl]-2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46078146
2,2-dimethyl-1-[(2R)-2-methyl-4-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]propan-1-one
CID 93008012
1-[(3S)-3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 99730973
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
1-[2-methyl-4-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-2,2-diphenylethanone
CID 42876109
3,3-dimethyl-1-[(2R)-2-methyl-4-[2-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]butan-1-one
CID 93007915
3,3-dimethyl-1-[2-methyl-4-[2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]piperazin-1-yl]butan-1-one
CID 46078090
1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]-2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46078155
ethyl 4-[(2R)-2-methyl-4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-4-oxobutanoate
CID 129446790
1-[4-(2-methoxyacetyl)-3-methylpiperazin-1-yl]-3-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 42876223
1-[(3S)-4-(2-chloroacetyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93007948
1-[(2R)-4-[2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one
CID 98637783

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-methyl-4-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(2R)-2-methyl-4-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-2-thiophen-2-ylethanone (CID 93008042) is 1-[(2R)-2-methyl-4-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(2R)-2-methyl-4-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(2R)-2-methyl-4-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-2-thiophen-2-ylethanone is Cc1ccc([C@@H]2c3ccsc3CCN2CC(=O)N2CCN(C(=O)Cc3cccs3)[C@H](C)C2)cc1.
What is the InChIKey of 1-[(2R)-2-methyl-4-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is QTBRXHCTMXGSEL-NFQMXDRXSA-N. The full InChI is InChI=1S/C27H31N3O2S2/c1-19-5-7-21(8-6-19)27-23-10-15-34-24(23)9-11-29(27)18-26(32)28-12-13-30(20(2)17-28)25(31)16-22-4-3-14-33-22/h3-8,10,14-15,20,27H,9,11-13,16-18H2,1-2H3/t20-,27-/m1/s1.
What are the key properties of 1-[(2R)-2-methyl-4-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-2-thiophen-2-ylethanone?
1-[(2R)-2-methyl-4-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 493.70 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-methyl-4-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 93008042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).