ethyl 4-cyclopropyl-2-[[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]thiophene-3-carboxylate

C21H24N2O4S — CID 55845490

IUPACethyl 4-cyclopropyl-2-[[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)CN1CCOc2ccccc2C1
InChIInChI=1S/C21H24N2O4S/c1-2-26-21(25)19-16(14-7-8-14)13-28-20(19)22-18(24)12-23-9-10-27-17-6-4-3-5-15(17)11-23/h3-6,13-14H,2,7-12H2,1H3,(H,22,24)
InChIKeyVAKSVSRQVMFFMR-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.64
Rot. Bonds6

About ethyl 4-cyclopropyl-2-[[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]thiophene-3-carboxylate

ethyl 4-cyclopropyl-2-[[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 55845490) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is ethyl 4-cyclopropyl-2-[[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyclopropyl-2-[[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]thiophene-3-carboxylate
PubChem CID55845490
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Nameethyl 4-cyclopropyl-2-[[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)CN1CCOc2ccccc2C1
InChIInChI=1S/C21H24N2O4S/c1-2-26-21(25)19-16(14-7-8-14)13-28-20(19)22-18(24)12-23-9-10-27-17-6-4-3-5-15(17)11-23/h3-6,13-14H,2,7-12H2,1H3,(H,22,24)
InChIKeyVAKSVSRQVMFFMR-UHFFFAOYSA-N
XLogP3.64
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-cyclopropyl-2-[[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4-cyclopropyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 8901519
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ethyl 1-[2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8931147
ethyl 4-cyclopropyl-2-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 55849862
ethyl 4-cyclopropyl-2-[[2-(N-methylanilino)acetyl]amino]thiophene-3-carboxylate
CID 8689038
ethyl 5-[[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 55830976
ethyl 2-[[2-[benzyl(methyl)amino]acetyl]amino]-4-cyclopropylthiophene-3-carboxylate
CID 8900758
ethyl 2-[(2-chloroacetyl)amino]-4-cyclopropylthiophene-3-carboxylate
CID 2432665
ethyl 4-cyclopropyl-2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]thiophene-3-carboxylate
CID 27687072
ethyl 4-cyclopropyl-2-[[2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxylate
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ethyl 2-[(3-bromothiophene-2-carbonyl)amino]-4-cyclopropylthiophene-3-carboxylate
CID 55755588
ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-cyclopropylthiophene-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyclopropyl-2-[[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-cyclopropyl-2-[[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]thiophene-3-carboxylate (CID 55845490) is ethyl 4-cyclopropyl-2-[[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-cyclopropyl-2-[[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-cyclopropyl-2-[[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(C2CC2)csc1NC(=O)CN1CCOc2ccccc2C1.
What is the InChIKey of ethyl 4-cyclopropyl-2-[[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is VAKSVSRQVMFFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-2-26-21(25)19-16(14-7-8-14)13-28-20(19)22-18(24)12-23-9-10-27-17-6-4-3-5-15(17)11-23/h3-6,13-14H,2,7-12H2,1H3,(H,22,24).
What are the key properties of ethyl 4-cyclopropyl-2-[[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]thiophene-3-carboxylate?
ethyl 4-cyclopropyl-2-[[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclopropyl-2-[[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 55845490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).