[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-[(3-chlorophenyl)methyl]azanium

C18H21ClN3O4S+ — CID 8000451

IUPAC[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-[(3-chlorophenyl)methyl]azanium
SMILESCCOC(=O)c1c(NC(=O)C[NH2+]Cc2cccc(Cl)c2)sc(C(N)=O)c1C
InChIInChI=1S/C18H20ClN3O4S/c1-3-26-18(25)14-10(2)15(16(20)24)27-17(14)22-13(23)9-21-8-11-5-4-6-12(19)7-11/h4-7,21H,3,8-9H2,1-2H3,(H2,20,24)(H,22,23)/p+1
InChIKeyOJSRODUKSYJBHS-UHFFFAOYSA-O
MW410.90 g/mol
LogP1.69
Rot. Bonds8

About [2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-[(3-chlorophenyl)methyl]azanium

[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-[(3-chlorophenyl)methyl]azanium (PubChem CID 8000451) has the molecular formula C18H21ClN3O4S+ and a molecular weight of 410.90 g/mol. Its IUPAC name is [2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-[(3-chlorophenyl)methyl]azanium.

Molecular Properties

Compound Name[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-[(3-chlorophenyl)methyl]azanium
PubChem CID8000451
Molecular FormulaC18H21ClN3O4S+
Molecular Weight410.90 g/mol
Exact Mass410.09
IUPAC Name[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-[(3-chlorophenyl)methyl]azanium
SMILESCCOC(=O)c1c(NC(=O)C[NH2+]Cc2cccc(Cl)c2)sc(C(N)=O)c1C
InChIInChI=1S/C18H20ClN3O4S/c1-3-26-18(25)14-10(2)15(16(20)24)27-17(14)22-13(23)9-21-8-11-5-4-6-12(19)7-11/h4-7,21H,3,8-9H2,1-2H3,(H2,20,24)(H,22,23)/p+1
InChIKeyOJSRODUKSYJBHS-UHFFFAOYSA-O
XLogP1.69
TPSA115.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-[(3-chlorophenyl)methyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-acetyl-2-[[2-[(3-chlorophenyl)methyl-methylamino]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 9251034
ethyl 5-carbamoyl-2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate
CID 8529629
ethyl 5-carbamoyl-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 1000827
ethyl 2-[(2-chloroacetyl)amino]-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 3116107
ethyl 2-[[2-[benzyl(ethyl)amino]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 8533486
ethyl 2-(butanoylamino)-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17061989
ethyl 5-carbamoyl-2-[[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-4-methylthiophene-3-carboxylate
CID 5142902
ethyl 5-carbamoyl-2-[[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 4844262
ethyl 5-carbamoyl-2-[[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17378557
ethyl 5-carbamoyl-2-[[2-[2-(3-fluorophenyl)propanoyloxy]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 166217152
1-adamantyl-[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 7666378
benzyl-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium
CID 3535873

Frequently Asked Questions

What is the IUPAC name of [2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-[(3-chlorophenyl)methyl]azanium?
The IUPAC name of [2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-[(3-chlorophenyl)methyl]azanium (CID 8000451) is [2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-[(3-chlorophenyl)methyl]azanium.
What is the SMILES notation for [2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-[(3-chlorophenyl)methyl]azanium?
The canonical SMILES for [2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-[(3-chlorophenyl)methyl]azanium is CCOC(=O)c1c(NC(=O)C[NH2+]Cc2cccc(Cl)c2)sc(C(N)=O)c1C.
What is the InChIKey of [2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-[(3-chlorophenyl)methyl]azanium?
The InChIKey is OJSRODUKSYJBHS-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20ClN3O4S/c1-3-26-18(25)14-10(2)15(16(20)24)27-17(14)22-13(23)9-21-8-11-5-4-6-12(19)7-11/h4-7,21H,3,8-9H2,1-2H3,(H2,20,24)(H,22,23)/p+1.
What are the key properties of [2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-[(3-chlorophenyl)methyl]azanium?
[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-[(3-chlorophenyl)methyl]azanium has a molecular weight of 410.90 g/mol, XLogP of 1.69, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-[(3-chlorophenyl)methyl]azanium is sourced from PubChem (CID 8000451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).