ethyl 5-carbamoyl-2-[[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]amino]acetyl]amino]-4-methylthiophene-3-carboxylate

C24H29N3O6S — CID 166198061

IUPACethyl 5-carbamoyl-2-[[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]amino]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CNC2(c3ccc4c(c3)OCCO4)CCCC2)sc(C(N)=O)c1C
InChIInChI=1S/C24H29N3O6S/c1-3-31-23(30)19-14(2)20(21(25)29)34-22(19)27-18(28)13-26-24(8-4-5-9-24)15-6-7-16-17(12-15)33-11-10-32-16/h6-7,12,26H,3-5,8-11,13H2,1-2H3,(H2,25,29)(H,27,28)
InChIKeyDSVUKACJNHFDCP-UHFFFAOYSA-N
MW487.58 g/mol
LogP3.10
Rot. Bonds8

About ethyl 5-carbamoyl-2-[[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]amino]acetyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-carbamoyl-2-[[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]amino]acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 166198061) has the molecular formula C24H29N3O6S and a molecular weight of 487.58 g/mol. Its IUPAC name is ethyl 5-carbamoyl-2-[[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]amino]acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-carbamoyl-2-[[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]amino]acetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID166198061
Molecular FormulaC24H29N3O6S
Molecular Weight487.58 g/mol
Exact Mass487.18
IUPAC Nameethyl 5-carbamoyl-2-[[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]amino]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CNC2(c3ccc4c(c3)OCCO4)CCCC2)sc(C(N)=O)c1C
InChIInChI=1S/C24H29N3O6S/c1-3-31-23(30)19-14(2)20(21(25)29)34-22(19)27-18(28)13-26-24(8-4-5-9-24)15-6-7-16-17(12-15)33-11-10-32-16/h6-7,12,26H,3-5,8-11,13H2,1-2H3,(H2,25,29)(H,27,28)
InChIKeyDSVUKACJNHFDCP-UHFFFAOYSA-N
XLogP3.10
TPSA128.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 5-carbamoyl-2-[[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]amino]acetyl]amino]-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 5-acetyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 2606714
ethyl 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 18291127
ethyl 4-carbamoyl-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylthiophene-2-carboxylate
CID 7521217
ethyl 5-acetyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]-4-methylthiophene-3-carboxylate
CID 110827711
ethyl 5-carbamoyl-2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17376108
ethyl 5-acetyl-2-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)anilino]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 4844956
ethyl 5-carbamoyl-4-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate
CID 2932484
ethyl 5-carbamoyl-4-methyl-2-[[(2R)-oxolane-2-carbonyl]amino]thiophene-3-carboxylate
CID 897989
ethyl 5-carbamoyl-2-[[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-4-methylthiophene-3-carboxylate
CID 5142902
diethyl 5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3494062
ethyl 5-carbamoyl-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 1000827
ethyl 5-carbamoyl-2-[[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 4844262

Frequently Asked Questions

What is the IUPAC name of ethyl 5-carbamoyl-2-[[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]amino]acetyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-carbamoyl-2-[[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]amino]acetyl]amino]-4-methylthiophene-3-carboxylate (CID 166198061) is ethyl 5-carbamoyl-2-[[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]amino]acetyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-carbamoyl-2-[[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]amino]acetyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-carbamoyl-2-[[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]amino]acetyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CNC2(c3ccc4c(c3)OCCO4)CCCC2)sc(C(N)=O)c1C.
What is the InChIKey of ethyl 5-carbamoyl-2-[[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]amino]acetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is DSVUKACJNHFDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6S/c1-3-31-23(30)19-14(2)20(21(25)29)34-22(19)27-18(28)13-26-24(8-4-5-9-24)15-6-7-16-17(12-15)33-11-10-32-16/h6-7,12,26H,3-5,8-11,13H2,1-2H3,(H2,25,29)(H,27,28).
What are the key properties of ethyl 5-carbamoyl-2-[[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]amino]acetyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-carbamoyl-2-[[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]amino]acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 487.58 g/mol, XLogP of 3.10, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-carbamoyl-2-[[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]amino]acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 166198061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).