(2,3-dichlorophenyl)methyl-[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-methylazanium

C20H24Cl2N3O4S+ — CID 2657293

IUPAC(2,3-dichlorophenyl)methyl-[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-methylazanium
SMILESCCOC(=O)c1c(NC(=O)C[NH+](C)Cc2cccc(Cl)c2Cl)sc(C(=O)NC)c1C
InChIInChI=1S/C20H23Cl2N3O4S/c1-5-29-20(28)15-11(2)17(18(27)23-3)30-19(15)24-14(26)10-25(4)9-12-7-6-8-13(21)16(12)22/h6-8H,5,9-10H2,1-4H3,(H,23,27)(H,24,26)/p+1
InChIKeyXNOBWXWWCXWDES-UHFFFAOYSA-O
MW473.40 g/mol
LogP2.55
Rot. Bonds8

About (2,3-dichlorophenyl)methyl-[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-methylazanium

(2,3-dichlorophenyl)methyl-[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-methylazanium (PubChem CID 2657293) has the molecular formula C20H24Cl2N3O4S+ and a molecular weight of 473.40 g/mol. Its IUPAC name is (2,3-dichlorophenyl)methyl-[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name(2,3-dichlorophenyl)methyl-[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-methylazanium
PubChem CID2657293
Molecular FormulaC20H24Cl2N3O4S+
Molecular Weight473.40 g/mol
Exact Mass472.09
IUPAC Name(2,3-dichlorophenyl)methyl-[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-methylazanium
SMILESCCOC(=O)c1c(NC(=O)C[NH+](C)Cc2cccc(Cl)c2Cl)sc(C(=O)NC)c1C
InChIInChI=1S/C20H23Cl2N3O4S/c1-5-29-20(28)15-11(2)17(18(27)23-3)30-19(15)24-14(26)10-25(4)9-12-7-6-8-13(21)16(12)22/h6-8H,5,9-10H2,1-4H3,(H,23,27)(H,24,26)/p+1
InChIKeyXNOBWXWWCXWDES-UHFFFAOYSA-O
XLogP2.55
TPSA88.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2,3-dichlorophenyl)methyl-[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

ethyl 2-[3-(2,3-dichlorophenyl)propanoylamino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 38935798
diethyl 5-[[2-(2-chlorophenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 994795
ethyl 2-[[2-(3-fluorophenyl)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 18102569
ethyl 2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 17469407
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 7254831
[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
CID 9433264
ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 7818194
[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
CID 9054716
[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-[(4-bromophenyl)methyl]-methylazanium
CID 2698685
ethyl 2-[[2-(2-benzylanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 42070530
ethyl 2-[[2-(4-chloro-3-fluoroanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 55896865
ethyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8829031

Frequently Asked Questions

What is the IUPAC name of (2,3-dichlorophenyl)methyl-[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-methylazanium?
The IUPAC name of (2,3-dichlorophenyl)methyl-[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-methylazanium (CID 2657293) is (2,3-dichlorophenyl)methyl-[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-methylazanium.
What is the SMILES notation for (2,3-dichlorophenyl)methyl-[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-methylazanium?
The canonical SMILES for (2,3-dichlorophenyl)methyl-[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-methylazanium is CCOC(=O)c1c(NC(=O)C[NH+](C)Cc2cccc(Cl)c2Cl)sc(C(=O)NC)c1C.
What is the InChIKey of (2,3-dichlorophenyl)methyl-[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-methylazanium?
The InChIKey is XNOBWXWWCXWDES-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23Cl2N3O4S/c1-5-29-20(28)15-11(2)17(18(27)23-3)30-19(15)24-14(26)10-25(4)9-12-7-6-8-13(21)16(12)22/h6-8H,5,9-10H2,1-4H3,(H,23,27)(H,24,26)/p+1.
What are the key properties of (2,3-dichlorophenyl)methyl-[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-methylazanium?
(2,3-dichlorophenyl)methyl-[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-methylazanium has a molecular weight of 473.40 g/mol, XLogP of 2.55, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichlorophenyl)methyl-[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 2657293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).