ethyl 4-methyl-2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]thiophene-3-carboxylate

C20H24N2O5S — CID 137451606

IUPACethyl 4-methyl-2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C)csc1NC(=O)Nc1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H24N2O5S/c1-6-26-18(24)15-12(2)11-28-16(15)22-19(25)21-14-9-7-8-13(10-14)17(23)27-20(3,4)5/h7-11H,6H2,1-5H3,(H2,21,22,25)
InChIKeyLNGRWGWYRIXHEH-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.83
Rot. Bonds5

About ethyl 4-methyl-2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]thiophene-3-carboxylate

ethyl 4-methyl-2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]thiophene-3-carboxylate (PubChem CID 137451606) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]thiophene-3-carboxylate
PubChem CID137451606
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Nameethyl 4-methyl-2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C)csc1NC(=O)Nc1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H24N2O5S/c1-6-26-18(24)15-12(2)11-28-16(15)22-19(25)21-14-9-7-8-13(10-14)17(23)27-20(3,4)5/h7-11H,6H2,1-5H3,(H2,21,22,25)
InChIKeyLNGRWGWYRIXHEH-UHFFFAOYSA-N
XLogP4.83
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-methyl-2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[(3-ethoxycarbonylphenyl)carbamoylamino]-4-methylthiophene-3-carboxylate
CID 175896622
[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamic acid
CID 139764509
tert-butyl 3-(ethylamino)benzoate
CID 18375541
ethyl 2-(methoxycarbonylamino)-4-methylthiophene-3-carboxylate
CID 59636673
ethyl 3-acetamidobenzoate
CID 700589
ethyl 4-methyl-2-(1,1,1-trifluoropropan-2-ylcarbamoylamino)thiophene-3-carboxylate
CID 122574769
ethyl 2-[(2-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 2807643
ethyl 3-(2-methylpropylcarbamoylamino)benzoate
CID 47221039
ethyl 2-(2-ethoxyethylcarbamoylamino)-4-methylthiophene-3-carboxylate
CID 122574677
ethyl 3-(propylcarbamoylamino)benzoate
CID 19169955
ethyl 2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
CID 2777457
tert-butyl 3-[(5-amino-3-methyl-1,2-thiazole-4-carbonyl)amino]benzoate
CID 118278747

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]thiophene-3-carboxylate (CID 137451606) is ethyl 4-methyl-2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]thiophene-3-carboxylate is CCOC(=O)c1c(C)csc1NC(=O)Nc1cccc(C(=O)OC(C)(C)C)c1.
What is the InChIKey of ethyl 4-methyl-2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]thiophene-3-carboxylate?
The InChIKey is LNGRWGWYRIXHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-6-26-18(24)15-12(2)11-28-16(15)22-19(25)21-14-9-7-8-13(10-14)17(23)27-20(3,4)5/h7-11H,6H2,1-5H3,(H2,21,22,25).
What are the key properties of ethyl 4-methyl-2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]thiophene-3-carboxylate?
ethyl 4-methyl-2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]thiophene-3-carboxylate has a molecular weight of 404.49 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 137451606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).