ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate

C21H26N2O3S — CID 2132970

IUPACethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1CCCCCC1
InChIInChI=1S/C21H26N2O3S/c1-2-26-21(25)19-17(16-10-6-5-7-11-16)15-27-20(19)22-18(24)14-23-12-8-3-4-9-13-23/h5-7,10-11,15H,2-4,8-9,12-14H2,1H3,(H,22,24)
InChIKeyKDOCSKSBXRFVGZ-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.41
Rot. Bonds6

About ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 2132970) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID2132970
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Nameethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1CCCCCC1
InChIInChI=1S/C21H26N2O3S/c1-2-26-21(25)19-17(16-10-6-5-7-11-16)15-27-20(19)22-18(24)14-23-12-8-3-4-9-13-23/h5-7,10-11,15H,2-4,8-9,12-14H2,1H3,(H,22,24)
InChIKeyKDOCSKSBXRFVGZ-UHFFFAOYSA-N
XLogP4.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 55680611
ethyl 4-phenyl-2-[[2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 112826168
ethyl 2-[[2-(3-methylpiperidin-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 5012315
ethyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 1276617
ethyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198469
ethyl 2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198414
ethyl 4-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate;oxalic acid
CID 42913355
ethyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198630
ethyl 2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198561
methyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 22198084
ethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2430182
cyclohexyl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 7673650

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate (CID 2132970) is ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1CCCCCC1.
What is the InChIKey of ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is KDOCSKSBXRFVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-2-26-21(25)19-17(16-10-6-5-7-11-16)15-27-20(19)22-18(24)14-23-12-8-3-4-9-13-23/h5-7,10-11,15H,2-4,8-9,12-14H2,1H3,(H,22,24).
What are the key properties of ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 386.52 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 2132970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).