ethyl 3-methyl-5-[[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetyl]amino]thiophene-2-carboxylate

C23H29N3O4S — CID 37113322

IUPACethyl 3-methyl-5-[[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CN2CCCN(C(=O)c3cccc(C)c3)CC2)cc1C
InChIInChI=1S/C23H29N3O4S/c1-4-30-23(29)21-17(3)14-20(31-21)24-19(27)15-25-9-6-10-26(12-11-25)22(28)18-8-5-7-16(2)13-18/h5,7-8,13-14H,4,6,9-12,15H2,1-3H3,(H,24,27)
InChIKeyONALMYZTSGJCSB-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.33
Rot. Bonds6

About ethyl 3-methyl-5-[[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetyl]amino]thiophene-2-carboxylate

ethyl 3-methyl-5-[[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetyl]amino]thiophene-2-carboxylate (PubChem CID 37113322) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is ethyl 3-methyl-5-[[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetyl]amino]thiophene-2-carboxylate
PubChem CID37113322
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Nameethyl 3-methyl-5-[[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CN2CCCN(C(=O)c3cccc(C)c3)CC2)cc1C
InChIInChI=1S/C23H29N3O4S/c1-4-30-23(29)21-17(3)14-20(31-21)24-19(27)15-25-9-6-10-26(12-11-25)22(28)18-8-5-7-16(2)13-18/h5,7-8,13-14H,4,6,9-12,15H2,1-3H3,(H,24,27)
InChIKeyONALMYZTSGJCSB-UHFFFAOYSA-N
XLogP3.33
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-methyl-5-[[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetyl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

ethyl 3-methyl-5-[[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 18127170
2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide
CID 37106980
N-cyclopropyl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 37105606
2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-(3-methylbutan-2-yl)acetamide
CID 134045309
ethyl 5-[[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 30733791
N-heptan-2-yl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 134045311
ethyl 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 41334880
N-(2-acetamidoethyl)-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 37110740
ethyl 5-[[2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 30648110
2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 37106094
ethyl 3-methyl-5-[[2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 41380519
N-[(3-methoxyphenyl)methyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 86923582

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetyl]amino]thiophene-2-carboxylate (CID 37113322) is ethyl 3-methyl-5-[[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetyl]amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CN2CCCN(C(=O)c3cccc(C)c3)CC2)cc1C.
What is the InChIKey of ethyl 3-methyl-5-[[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetyl]amino]thiophene-2-carboxylate?
The InChIKey is ONALMYZTSGJCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-4-30-23(29)21-17(3)14-20(31-21)24-19(27)15-25-9-6-10-26(12-11-25)22(28)18-8-5-7-16(2)13-18/h5,7-8,13-14H,4,6,9-12,15H2,1-3H3,(H,24,27).
What are the key properties of ethyl 3-methyl-5-[[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetyl]amino]thiophene-2-carboxylate?
ethyl 3-methyl-5-[[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 443.57 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 37113322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).