ethyl 2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate

C23H24Cl2N2O4S — CID 3118318

IUPACethyl 2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2C(C=C(Cl)Cl)C2(C)C)sc(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C23H24Cl2N2O4S/c1-5-31-22(30)16-12(2)18(20(29)26-13-9-7-6-8-10-13)32-21(16)27-19(28)17-14(11-15(24)25)23(17,3)4/h6-11,14,17H,5H2,1-4H3,(H,26,29)(H,27,28)
InChIKeyNCSBNXBVEDFAHP-UHFFFAOYSA-N
MW495.43 g/mol
LogP6.02
Rot. Bonds7

About ethyl 2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate

ethyl 2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate (PubChem CID 3118318) has the molecular formula C23H24Cl2N2O4S and a molecular weight of 495.43 g/mol. Its IUPAC name is ethyl 2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
PubChem CID3118318
Molecular FormulaC23H24Cl2N2O4S
Molecular Weight495.43 g/mol
Exact Mass494.08
IUPAC Nameethyl 2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2C(C=C(Cl)Cl)C2(C)C)sc(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C23H24Cl2N2O4S/c1-5-31-22(30)16-12(2)18(20(29)26-13-9-7-6-8-10-13)32-21(16)27-19(28)17-14(11-15(24)25)23(17,3)4/h6-11,14,17H,5H2,1-4H3,(H,26,29)(H,27,28)
InChIKeyNCSBNXBVEDFAHP-UHFFFAOYSA-N
XLogP6.02
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.43
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-amino-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 698230
Methyl 2amino5[(3chloro4methylphenyl)carbamoyl]4methylthiophene3carboxylate (Inh 7)
CID 808903
methyl 2-(acetylamino)-4-methyl-5-(N-phenylcarbamoyl)thiophene-3-carboxylate
CID 846267
Methyl 5-carbamoyl-4-methyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate
CID 2971587
Methyl 2-(cyclopropanecarbonylamino)-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 1023160
Ethyl 2-amino-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 714559
5-[Anilino(oxo)methyl]-4-methyl-2-(1-oxopropylamino)-3-thiophenecarboxylic acid methyl ester
CID 829010
Ethyl 5-amino-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate
CID 1084374
Methyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-propanamidothiophene-3-carboxylate
CID 1130885
Methyl 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1173266
5-[(3-Aminoanilino)-oxomethyl]-4-methyl-2-(1-oxobutylamino)-3-thiophenecarboxylic acid methyl ester
CID 1373890
Ethyl 4-(anilinocarbonyl)-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 1496173

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate (CID 3118318) is ethyl 2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C2C(C=C(Cl)Cl)C2(C)C)sc(C(=O)Nc2ccccc2)c1C.
What is the InChIKey of ethyl 2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is NCSBNXBVEDFAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N2O4S/c1-5-31-22(30)16-12(2)18(20(29)26-13-9-7-6-8-10-13)32-21(16)27-19(28)17-14(11-15(24)25)23(17,3)4/h6-11,14,17H,5H2,1-4H3,(H,26,29)(H,27,28).
What are the key properties of ethyl 2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
ethyl 2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 495.43 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 3118318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).