ethyl 5-carbamoyl-4-methyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate

C23H22N2O4S2 — CID 2933309

IUPACethyl 5-carbamoyl-4-methyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(Sc2ccccc2)c2ccccc2)sc(C(N)=O)c1C
InChIInChI=1S/C23H22N2O4S2/c1-3-29-23(28)17-14(2)18(20(24)26)31-22(17)25-21(27)19(15-10-6-4-7-11-15)30-16-12-8-5-9-13-16/h4-13,19H,3H2,1-2H3,(H2,24,26)(H,25,27)
InChIKeyFWINZEPMEHXKFE-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.80
Rot. Bonds8

About ethyl 5-carbamoyl-4-methyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate

ethyl 5-carbamoyl-4-methyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate (PubChem CID 2933309) has the molecular formula C23H22N2O4S2 and a molecular weight of 454.57 g/mol. Its IUPAC name is ethyl 5-carbamoyl-4-methyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-carbamoyl-4-methyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate
PubChem CID2933309
Molecular FormulaC23H22N2O4S2
Molecular Weight454.57 g/mol
Exact Mass454.10
IUPAC Nameethyl 5-carbamoyl-4-methyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(Sc2ccccc2)c2ccccc2)sc(C(N)=O)c1C
InChIInChI=1S/C23H22N2O4S2/c1-3-29-23(28)17-14(2)18(20(24)26)31-22(17)25-21(27)19(15-10-6-4-7-11-15)30-16-12-8-5-9-13-16/h4-13,19H,3H2,1-2H3,(H2,24,26)(H,25,27)
InChIKeyFWINZEPMEHXKFE-UHFFFAOYSA-N
XLogP4.80
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-amino-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 698230
Ethyl 4,5,6,7-tetrahydro-2-((2-phenylacetyl)amino)benzo(b)thiophene-3-carboxylate
CID 40409
2-(2-Thiophen-2-yl-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester
CID 653152
Ethyl 2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 722860
Ethyl 5-carbamoyl-4-methyl-2-(perfluorobenzamido)thiophene-3-carboxylate
CID 2164122
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-((1-oxo-3-phenyl-2-propenyl)amino)-,ethyl ester
CID 1098719
Thiophene-3-carboxylic acid, 2-(((ethylamino)thioxomethyl)amino)-4-phenyl-, ethyl ester
CID 2375612
Ethyl 2-[(2-thienylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 391237
Ethyl 4-(4-methoxyphenyl)-2-{[(phenylsulfanyl)acetyl]amino}thiophene-3-carboxylate
CID 1008698
Methyl 2-benzamido-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 841141
methyl 2-(acetylamino)-4-methyl-5-(N-phenylcarbamoyl)thiophene-3-carboxylate
CID 846267
Methyl 2-amino-4-methyl-5-(phenethylcarbamoyl)thiophene-3-carboxylate
CID 2231873

Frequently Asked Questions

What is the IUPAC name of ethyl 5-carbamoyl-4-methyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-carbamoyl-4-methyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate (CID 2933309) is ethyl 5-carbamoyl-4-methyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-carbamoyl-4-methyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-carbamoyl-4-methyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(Sc2ccccc2)c2ccccc2)sc(C(N)=O)c1C.
What is the InChIKey of ethyl 5-carbamoyl-4-methyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate?
The InChIKey is FWINZEPMEHXKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S2/c1-3-29-23(28)17-14(2)18(20(24)26)31-22(17)25-21(27)19(15-10-6-4-7-11-15)30-16-12-8-5-9-13-16/h4-13,19H,3H2,1-2H3,(H2,24,26)(H,25,27).
What are the key properties of ethyl 5-carbamoyl-4-methyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate?
ethyl 5-carbamoyl-4-methyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate has a molecular weight of 454.57 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-carbamoyl-4-methyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 2933309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).