1-[(2S)-4-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one

C27H37N3O3S — CID 93007973

IUPAC1-[(2S)-4-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCOc1ccc([C@H]2c3ccsc3CCN2CC(=O)N2CCN(C(=O)CC(C)(C)C)[C@@H](C)C2)cc1
InChIInChI=1S/C27H37N3O3S/c1-19-17-28(13-14-30(19)24(31)16-27(2,3)4)25(32)18-29-12-10-23-22(11-15-34-23)26(29)20-6-8-21(33-5)9-7-20/h6-9,11,15,19,26H,10,12-14,16-18H2,1-5H3/t19-,26-/m0/s1
InChIKeyUAGVOGKTGGWIAQ-SIBVEZHUSA-N
MW483.68 g/mol
LogP4.20
Rot. Bonds5

About 1-[(2S)-4-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one

1-[(2S)-4-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 93007973) has the molecular formula C27H37N3O3S and a molecular weight of 483.68 g/mol. Its IUPAC name is 1-[(2S)-4-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[(2S)-4-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID93007973
Molecular FormulaC27H37N3O3S
Molecular Weight483.68 g/mol
Exact Mass483.26
IUPAC Name1-[(2S)-4-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCOc1ccc([C@H]2c3ccsc3CCN2CC(=O)N2CCN(C(=O)CC(C)(C)C)[C@@H](C)C2)cc1
InChIInChI=1S/C27H37N3O3S/c1-19-17-28(13-14-30(19)24(31)16-27(2,3)4)25(32)18-29-12-10-23-22(11-15-34-23)26(29)20-6-8-21(33-5)9-7-20/h6-9,11,15,19,26H,10,12-14,16-18H2,1-5H3/t19-,26-/m0/s1
InChIKeyUAGVOGKTGGWIAQ-SIBVEZHUSA-N
XLogP4.20
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.68
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-4-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one with MolForge

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Related Compounds

1-[(2S)-4-[2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 99731529
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
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
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
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
1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46078128
1-[(3S)-4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 98342572
1-[(2S)-4-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]nonan-1-one
CID 98396583
2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]ethanone
CID 46078143
2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3R)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 98637865
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
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[(2S)-4-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one (CID 93007973) is 1-[(2S)-4-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[(2S)-4-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[(2S)-4-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one is COc1ccc([C@H]2c3ccsc3CCN2CC(=O)N2CCN(C(=O)CC(C)(C)C)[C@@H](C)C2)cc1.
What is the InChIKey of 1-[(2S)-4-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is UAGVOGKTGGWIAQ-SIBVEZHUSA-N. The full InChI is InChI=1S/C27H37N3O3S/c1-19-17-28(13-14-30(19)24(31)16-27(2,3)4)25(32)18-29-12-10-23-22(11-15-34-23)26(29)20-6-8-21(33-5)9-7-20/h6-9,11,15,19,26H,10,12-14,16-18H2,1-5H3/t19-,26-/m0/s1.
What are the key properties of 1-[(2S)-4-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one?
1-[(2S)-4-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 483.68 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 93007973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).