ethyl 5-carbamoyl-2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate

C17H17ClN2O4S2 — CID 8529629

IUPACethyl 5-carbamoyl-2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2ccccc2Cl)sc(C(N)=O)c1C
InChIInChI=1S/C17H17ClN2O4S2/c1-3-24-17(23)13-9(2)14(15(19)22)26-16(13)20-12(21)8-25-11-7-5-4-6-10(11)18/h4-7H,3,8H2,1-2H3,(H2,19,22)(H,20,21)
InChIKeyYPFKDIRKUVKWMZ-UHFFFAOYSA-N
MW412.92 g/mol
LogP3.72
Rot. Bonds7

About ethyl 5-carbamoyl-2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-carbamoyl-2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 8529629) has the molecular formula C17H17ClN2O4S2 and a molecular weight of 412.92 g/mol. Its IUPAC name is ethyl 5-carbamoyl-2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-carbamoyl-2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID8529629
Molecular FormulaC17H17ClN2O4S2
Molecular Weight412.92 g/mol
Exact Mass412.03
IUPAC Nameethyl 5-carbamoyl-2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2ccccc2Cl)sc(C(N)=O)c1C
InChIInChI=1S/C17H17ClN2O4S2/c1-3-24-17(23)13-9(2)14(15(19)22)26-16(13)20-12(21)8-25-11-7-5-4-6-10(11)18/h4-7H,3,8H2,1-2H3,(H2,19,22)(H,20,21)
InChIKeyYPFKDIRKUVKWMZ-UHFFFAOYSA-N
XLogP3.72
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-carbamoyl-2-[[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-4-methylthiophene-3-carboxylate
CID 5142902
diethyl 5-[[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19728070
ethyl 5-carbamoyl-2-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19638767
diethyl 5-[[2-(2-chlorophenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 994795
ethyl 5-carbamoyl-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 1000827
ethyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19723918
ethyl 5-carbamoyl-2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 2118287
[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-[(3-chlorophenyl)methyl]azanium
CID 8000451
ethyl 5-carbamoyl-2-[[2-[[4-ethyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19636593
ethyl 5-carbamoyl-2-[[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19728757
ethyl 2-[[2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19729388
diethyl 5-[[2-(2-chloroanilino)-2-oxoethyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 169489518

Frequently Asked Questions

What is the IUPAC name of ethyl 5-carbamoyl-2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-carbamoyl-2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate (CID 8529629) is ethyl 5-carbamoyl-2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-carbamoyl-2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-carbamoyl-2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2ccccc2Cl)sc(C(N)=O)c1C.
What is the InChIKey of ethyl 5-carbamoyl-2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is YPFKDIRKUVKWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4S2/c1-3-24-17(23)13-9(2)14(15(19)22)26-16(13)20-12(21)8-25-11-7-5-4-6-10(11)18/h4-7H,3,8H2,1-2H3,(H2,19,22)(H,20,21).
What are the key properties of ethyl 5-carbamoyl-2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-carbamoyl-2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 412.92 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-carbamoyl-2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 8529629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).