4-O-ethyl 2-O-propan-2-yl 5-[(3,4-dichlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate

C19H20Cl2N2O5S — CID 19187583

IUPAC4-O-ethyl 2-O-propan-2-yl 5-[(3,4-dichlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)Nc2ccc(Cl)c(Cl)c2)sc(C(=O)OC(C)C)c1C
InChIInChI=1S/C19H20Cl2N2O5S/c1-5-27-17(24)14-10(4)15(18(25)28-9(2)3)29-16(14)23-19(26)22-11-6-7-12(20)13(21)8-11/h6-9H,5H2,1-4H3,(H2,22,23,26)
InChIKeyWXKVAGSIXNYOHH-UHFFFAOYSA-N
MW459.35 g/mol
LogP5.75
Rot. Bonds6

About 4-O-ethyl 2-O-propan-2-yl 5-[(3,4-dichlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate

4-O-ethyl 2-O-propan-2-yl 5-[(3,4-dichlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19187583) has the molecular formula C19H20Cl2N2O5S and a molecular weight of 459.35 g/mol. Its IUPAC name is 4-O-ethyl 2-O-propan-2-yl 5-[(3,4-dichlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-propan-2-yl 5-[(3,4-dichlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19187583
Molecular FormulaC19H20Cl2N2O5S
Molecular Weight459.35 g/mol
Exact Mass458.05
IUPAC Name4-O-ethyl 2-O-propan-2-yl 5-[(3,4-dichlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)Nc2ccc(Cl)c(Cl)c2)sc(C(=O)OC(C)C)c1C
InChIInChI=1S/C19H20Cl2N2O5S/c1-5-27-17(24)14-10(4)15(18(25)28-9(2)3)29-16(14)23-19(26)22-11-6-7-12(20)13(21)8-11/h6-9H,5H2,1-4H3,(H2,22,23,26)
InChIKeyWXKVAGSIXNYOHH-UHFFFAOYSA-N
XLogP5.75
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.35
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl 5-[(4-chlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 4564046
diethyl 5-[(2,4-dichlorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1115915
4-O-ethyl 2-O-propan-2-yl 5-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19180816
4-O-ethyl 2-O-methyl 5-[(5-bromo-2-chlorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1327584
ethyl 5-acetyl-4-methyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate
CID 19165568
4-O-ethyl 2-O-propan-2-yl 5-[(3,4-dimethoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19182080
ethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2-[(2-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 2906316
propan-2-yl 2-[(3,4-dichlorophenyl)carbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4620446
ethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2-[(4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1125057
ethyl 2-[(4-chlorobenzoyl)amino]-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17061630
4-O-ethyl 2-O-propan-2-yl 5-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19191191
ethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-4-methyl-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylate
CID 3132453

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-propan-2-yl 5-[(3,4-dichlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-propan-2-yl 5-[(3,4-dichlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate (CID 19187583) is 4-O-ethyl 2-O-propan-2-yl 5-[(3,4-dichlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-propan-2-yl 5-[(3,4-dichlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-propan-2-yl 5-[(3,4-dichlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1c(NC(=O)Nc2ccc(Cl)c(Cl)c2)sc(C(=O)OC(C)C)c1C.
What is the InChIKey of 4-O-ethyl 2-O-propan-2-yl 5-[(3,4-dichlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is WXKVAGSIXNYOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O5S/c1-5-27-17(24)14-10(4)15(18(25)28-9(2)3)29-16(14)23-19(26)22-11-6-7-12(20)13(21)8-11/h6-9H,5H2,1-4H3,(H2,22,23,26).
What are the key properties of 4-O-ethyl 2-O-propan-2-yl 5-[(3,4-dichlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate?
4-O-ethyl 2-O-propan-2-yl 5-[(3,4-dichlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 459.35 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-propan-2-yl 5-[(3,4-dichlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19187583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).