ethyl 4-[[2-methyl-4-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazine-1-carbonyl]amino]benzoate

C31H36N4O4S — CID 42876128

IUPACethyl 4-[[2-methyl-4-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCN(C(=O)CN3CCc4sccc4C3c3ccc(C)cc3)CC2C)cc1
InChIInChI=1S/C31H36N4O4S/c1-4-39-30(37)24-9-11-25(12-10-24)32-31(38)35-17-16-33(19-22(35)3)28(36)20-34-15-13-27-26(14-18-40-27)29(34)23-7-5-21(2)6-8-23/h5-12,14,18,22,29H,4,13,15-17,19-20H2,1-3H3,(H,32,38)
InChIKeySMVNGZZULWXOAY-UHFFFAOYSA-N
MW560.72 g/mol
LogP4.95
Rot. Bonds6

About ethyl 4-[[2-methyl-4-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazine-1-carbonyl]amino]benzoate

ethyl 4-[[2-methyl-4-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazine-1-carbonyl]amino]benzoate (PubChem CID 42876128) has the molecular formula C31H36N4O4S and a molecular weight of 560.72 g/mol. Its IUPAC name is ethyl 4-[[2-methyl-4-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-methyl-4-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazine-1-carbonyl]amino]benzoate
PubChem CID42876128
Molecular FormulaC31H36N4O4S
Molecular Weight560.72 g/mol
Exact Mass560.25
IUPAC Nameethyl 4-[[2-methyl-4-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCN(C(=O)CN3CCc4sccc4C3c3ccc(C)cc3)CC2C)cc1
InChIInChI=1S/C31H36N4O4S/c1-4-39-30(37)24-9-11-25(12-10-24)32-31(38)35-17-16-33(19-22(35)3)28(36)20-34-15-13-27-26(14-18-40-27)29(34)23-7-5-21(2)6-8-23/h5-12,14,18,22,29H,4,13,15-17,19-20H2,1-3H3,(H,32,38)
InChIKeySMVNGZZULWXOAY-UHFFFAOYSA-N
XLogP4.95
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.72
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[2-methyl-4-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazine-1-carbonyl]amino]benzoate with MolForge

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Related Compounds

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
2,2-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-[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
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-[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
N-(3-chlorophenyl)-4-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazine-1-carboxamide
CID 46078256
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
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
N-(3-chlorophenyl)-2-methyl-4-[2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]piperazine-1-carboxamide
CID 46078252
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-[(3S)-4-(4-butoxybenzoyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 98419148

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-methyl-4-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-methyl-4-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazine-1-carbonyl]amino]benzoate (CID 42876128) is ethyl 4-[[2-methyl-4-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-methyl-4-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-methyl-4-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazine-1-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N2CCN(C(=O)CN3CCc4sccc4C3c3ccc(C)cc3)CC2C)cc1.
What is the InChIKey of ethyl 4-[[2-methyl-4-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazine-1-carbonyl]amino]benzoate?
The InChIKey is SMVNGZZULWXOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O4S/c1-4-39-30(37)24-9-11-25(12-10-24)32-31(38)35-17-16-33(19-22(35)3)28(36)20-34-15-13-27-26(14-18-40-27)29(34)23-7-5-21(2)6-8-23/h5-12,14,18,22,29H,4,13,15-17,19-20H2,1-3H3,(H,32,38).
What are the key properties of ethyl 4-[[2-methyl-4-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazine-1-carbonyl]amino]benzoate?
ethyl 4-[[2-methyl-4-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazine-1-carbonyl]amino]benzoate has a molecular weight of 560.72 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-methyl-4-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 42876128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).