propan-2-yl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate

C23H29ClN2O5S — CID 3562624

IUPACpropan-2-yl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=O)COc2ccc(Cl)cc2C)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C23H29ClN2O5S/c1-7-26(8-2)22(28)20-15(6)19(23(29)31-13(3)4)21(32-20)25-18(27)12-30-17-10-9-16(24)11-14(17)5/h9-11,13H,7-8,12H2,1-6H3,(H,25,27)
InChIKeyYHULPDHAFVGMRU-UHFFFAOYSA-N
MW481.01 g/mol
LogP5.08
Rot. Bonds9

About propan-2-yl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate

propan-2-yl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 3562624) has the molecular formula C23H29ClN2O5S and a molecular weight of 481.01 g/mol. Its IUPAC name is propan-2-yl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
PubChem CID3562624
Molecular FormulaC23H29ClN2O5S
Molecular Weight481.01 g/mol
Exact Mass480.15
IUPAC Namepropan-2-yl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=O)COc2ccc(Cl)cc2C)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C23H29ClN2O5S/c1-7-26(8-2)22(28)20-15(6)19(23(29)31-13(3)4)21(32-20)25-18(27)12-30-17-10-9-16(24)11-14(17)5/h9-11,13H,7-8,12H2,1-6H3,(H,25,27)
InChIKeyYHULPDHAFVGMRU-UHFFFAOYSA-N
XLogP5.08
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.01
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1001343
ethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1012398
propan-2-yl 5-(diethylcarbamoyl)-2-[[6-[[5-(diethylcarbamoyl)-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-6-oxohexanoyl]amino]-4-methylthiophene-3-carboxylate
CID 4066254
methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1131038
propan-2-yl 2-[(2,2-dichloroacetyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1028227
methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(cyclohexylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3141707
propan-2-yl 5-(diethylcarbamoyl)-2-(2-ethylbutanoylamino)-4-methylthiophene-3-carboxylate
CID 5093414
4-cyano-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N,N-diethyl-3-methylthiophene-2-carboxamide
CID 1131537
propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-(nonanoylamino)thiophene-3-carboxylate
CID 3456743
dipropan-2-yl 5-[2-(4-chloro-2-methylphenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 4144832
methyl 2-[(2,5-dichlorobenzoyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1220617
methyl 5-(diethylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 3353111

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 3562624) is propan-2-yl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate is CCN(CC)C(=O)c1sc(NC(=O)COc2ccc(Cl)cc2C)c(C(=O)OC(C)C)c1C.
What is the InChIKey of propan-2-yl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is YHULPDHAFVGMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O5S/c1-7-26(8-2)22(28)20-15(6)19(23(29)31-13(3)4)21(32-20)25-18(27)12-30-17-10-9-16(24)11-14(17)5/h9-11,13H,7-8,12H2,1-6H3,(H,25,27).
What are the key properties of propan-2-yl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
propan-2-yl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 481.01 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 3562624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).