propan-2-yl 4-cyano-3-methyl-5-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-2-carboxylate

C22H20N2O4S — CID 4205797

IUPACpropan-2-yl 4-cyano-3-methyl-5-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-2-carboxylate
SMILESCc1c(C(=O)OC(C)C)sc(NC(=O)COc2ccc3ccccc3c2)c1C#N
InChIInChI=1S/C22H20N2O4S/c1-13(2)28-22(26)20-14(3)18(11-23)21(29-20)24-19(25)12-27-17-9-8-15-6-4-5-7-16(15)10-17/h4-10,13H,12H2,1-3H3,(H,24,25)
InChIKeyFVIZIDRFRQEMNV-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.66
Rot. Bonds6

About propan-2-yl 4-cyano-3-methyl-5-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-2-carboxylate

propan-2-yl 4-cyano-3-methyl-5-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-2-carboxylate (PubChem CID 4205797) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is propan-2-yl 4-cyano-3-methyl-5-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-cyano-3-methyl-5-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-2-carboxylate
PubChem CID4205797
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Namepropan-2-yl 4-cyano-3-methyl-5-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-2-carboxylate
SMILESCc1c(C(=O)OC(C)C)sc(NC(=O)COc2ccc3ccccc3c2)c1C#N
InChIInChI=1S/C22H20N2O4S/c1-13(2)28-22(26)20-14(3)18(11-23)21(29-20)24-19(25)12-27-17-9-8-15-6-4-5-7-16(15)10-17/h4-10,13H,12H2,1-3H3,(H,24,25)
InChIKeyFVIZIDRFRQEMNV-UHFFFAOYSA-N
XLogP4.66
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 4-cyano-5-[3-[3-[(3-cyano-4-methyl-5-propan-2-yloxycarbonylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-3-methylthiophene-2-carboxylate
CID 4578142
propan-2-yl 4-cyano-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate
CID 4285364
4-O-ethyl 2-O-propan-2-yl 5-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19180816
propan-2-yl 4-cyano-3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2-carboxylate
CID 1221546
methyl 5-(diethylcarbamoyl)-4-methyl-2-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-3-carboxylate
CID 4620442
methyl 4-cyano-3-methyl-5-[(2-naphthalen-1-ylacetyl)amino]thiophene-2-carboxylate
CID 44918890
ethyl 4,5-dimethyl-2-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-3-carboxylate
CID 5071821
4-cyano-3-methyl-N-(2-methylphenyl)-5-[(2-phenoxyacetyl)amino]thiophene-2-carboxamide
CID 1107403
N-[3-(hydrazinecarbonyl)-4,5-dimethylthiophen-2-yl]-2-naphthalen-2-yloxyacetamide
CID 10714147
propan-2-yl 5-(1,3-benzodioxole-5-carbonylamino)-4-cyano-3-methylthiophene-2-carboxylate
CID 5053236
propan-2-yl 4-cyano-3-methyl-5-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate
CID 3356938
ethyl 5-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 1191383

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-cyano-3-methyl-5-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-2-carboxylate?
The IUPAC name of propan-2-yl 4-cyano-3-methyl-5-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-2-carboxylate (CID 4205797) is propan-2-yl 4-cyano-3-methyl-5-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for propan-2-yl 4-cyano-3-methyl-5-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-2-carboxylate?
The canonical SMILES for propan-2-yl 4-cyano-3-methyl-5-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-2-carboxylate is Cc1c(C(=O)OC(C)C)sc(NC(=O)COc2ccc3ccccc3c2)c1C#N.
What is the InChIKey of propan-2-yl 4-cyano-3-methyl-5-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-2-carboxylate?
The InChIKey is FVIZIDRFRQEMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-13(2)28-22(26)20-14(3)18(11-23)21(29-20)24-19(25)12-27-17-9-8-15-6-4-5-7-16(15)10-17/h4-10,13H,12H2,1-3H3,(H,24,25).
What are the key properties of propan-2-yl 4-cyano-3-methyl-5-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-2-carboxylate?
propan-2-yl 4-cyano-3-methyl-5-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-2-carboxylate has a molecular weight of 408.48 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-cyano-3-methyl-5-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 4205797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).