dipropan-2-yl 5-[2-(4-chloro-2-methylphenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate

C23H28ClNO6S — CID 4144832

IUPACdipropan-2-yl 5-[2-(4-chloro-2-methylphenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCc1cc(Cl)ccc1OC(C)C(=O)Nc1sc(C(=O)OC(C)C)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C23H28ClNO6S/c1-11(2)29-22(27)18-14(6)19(23(28)30-12(3)4)32-21(18)25-20(26)15(7)31-17-9-8-16(24)10-13(17)5/h8-12,15H,1-7H3,(H,25,26)
InChIKeyJRRPYLXWHLMOCO-UHFFFAOYSA-N
MW482.00 g/mol
LogP5.55
Rot. Bonds8

About dipropan-2-yl 5-[2-(4-chloro-2-methylphenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate

dipropan-2-yl 5-[2-(4-chloro-2-methylphenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 4144832) has the molecular formula C23H28ClNO6S and a molecular weight of 482.00 g/mol. Its IUPAC name is dipropan-2-yl 5-[2-(4-chloro-2-methylphenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 5-[2-(4-chloro-2-methylphenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID4144832
Molecular FormulaC23H28ClNO6S
Molecular Weight482.00 g/mol
Exact Mass481.13
IUPAC Namedipropan-2-yl 5-[2-(4-chloro-2-methylphenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCc1cc(Cl)ccc1OC(C)C(=O)Nc1sc(C(=O)OC(C)C)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C23H28ClNO6S/c1-11(2)29-22(27)18-14(6)19(23(28)30-12(3)4)32-21(18)25-20(26)15(7)31-17-9-8-16(24)10-13(17)5/h8-12,15H,1-7H3,(H,25,26)
InChIKeyJRRPYLXWHLMOCO-UHFFFAOYSA-N
XLogP5.55
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.00
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dipropan-2-yl 5-[2-(4-chloro-2-methylphenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Related Compounds

dimethyl 5-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 3625015
ethyl 5-carbamoyl-2-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]-4-methylthiophene-3-carboxylate
CID 1294689
diethyl 5-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 2787716
propan-2-yl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3562624
2-(4-chloro-2-methylphenoxy)-N-(4-chloro-2-methylphenyl)propanamide
CID 2791540
methyl 2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7289997
dipropan-2-yl 5-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 4128849
ethyl 2-[2-(4-chloro-2-methylphenoxy)propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 4137197
(2S)-2-(4-chloro-2-methylphenoxy)-N-(2,5-dichlorophenyl)propanamide
CID 1371714
(2R)-2-(4-chloro-2-methylphenoxy)-N-phenylpropanamide
CID 723976
(2R)-2-(4-chloro-2-methylphenoxy)-N-(3-chlorophenyl)propanamide
CID 874173
(2R)-N-carbamoyl-2-(4-chloro-2-methylphenoxy)propanamide
CID 8709006

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 5-[2-(4-chloro-2-methylphenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dipropan-2-yl 5-[2-(4-chloro-2-methylphenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate (CID 4144832) is dipropan-2-yl 5-[2-(4-chloro-2-methylphenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 5-[2-(4-chloro-2-methylphenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dipropan-2-yl 5-[2-(4-chloro-2-methylphenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate is Cc1cc(Cl)ccc1OC(C)C(=O)Nc1sc(C(=O)OC(C)C)c(C)c1C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 5-[2-(4-chloro-2-methylphenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is JRRPYLXWHLMOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO6S/c1-11(2)29-22(27)18-14(6)19(23(28)30-12(3)4)32-21(18)25-20(26)15(7)31-17-9-8-16(24)10-13(17)5/h8-12,15H,1-7H3,(H,25,26).
What are the key properties of dipropan-2-yl 5-[2-(4-chloro-2-methylphenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
dipropan-2-yl 5-[2-(4-chloro-2-methylphenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 482.00 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 5-[2-(4-chloro-2-methylphenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 4144832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).