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

C14H21N3O3S — CID 62838370

IUPACethyl 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1NC(=O)CN1CCCNCC1
InChIInChI=1S/C14H21N3O3S/c1-2-20-14(19)11-4-9-21-13(11)16-12(18)10-17-7-3-5-15-6-8-17/h4,9,15H,2-3,5-8,10H2,1H3,(H,16,18)
InChIKeyHTYAVTOMVZSCRZ-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.16
Rot. Bonds5

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

ethyl 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 62838370) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is ethyl 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]thiophene-3-carboxylate
PubChem CID62838370
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Nameethyl 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1NC(=O)CN1CCCNCC1
InChIInChI=1S/C14H21N3O3S/c1-2-20-14(19)11-4-9-21-13(11)16-12(18)10-17-7-3-5-15-6-8-17/h4,9,15H,2-3,5-8,10H2,1H3,(H,16,18)
InChIKeyHTYAVTOMVZSCRZ-UHFFFAOYSA-N
XLogP1.16
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[2-(azepan-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 6471025
2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxamide
CID 8894856
ethyl 2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate;ethyl 4-methyl-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate;piperidine
CID 159183923
ethyl 2-[[2-(propylamino)acetyl]amino]thiophene-3-carboxylate
CID 60703501
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CID 60717312
2-(1,4-diazepan-1-yl)-N-(2,6-dimethylphenyl)acetamide
CID 43162514
ethyl 2-(3-chloropropanoylamino)thiophene-3-carboxylate
CID 43236535
ethyl 2-(3-bromopropanoylamino)thiophene-3-carboxylate
CID 115571598
methyl 2-[[2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22194993
ethyl 2-[[2-(4-aminopyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 61118419
N-(3-cyanothiophen-2-yl)-2-piperazin-1-ylacetamide
CID 43162397
ethyl 2-[[2-(N-ethylanilino)acetyl]amino]thiophene-3-carboxylate
CID 60512305

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]thiophene-3-carboxylate (CID 62838370) is ethyl 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1ccsc1NC(=O)CN1CCCNCC1.
What is the InChIKey of ethyl 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is HTYAVTOMVZSCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-2-20-14(19)11-4-9-21-13(11)16-12(18)10-17-7-3-5-15-6-8-17/h4,9,15H,2-3,5-8,10H2,1H3,(H,16,18).
What are the key properties of ethyl 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]thiophene-3-carboxylate?
ethyl 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 311.41 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 62838370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).