[2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium

C22H28N3O5S+ — CID 2413601

IUPAC[2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
SMILESCOCCOC(=O)c1c(NC(=O)C[NH2+][C@H]2CCCc3ccccc32)sc(C(N)=O)c1C
InChIInChI=1S/C22H27N3O5S/c1-13-18(22(28)30-11-10-29-2)21(31-19(13)20(23)27)25-17(26)12-24-16-9-5-7-14-6-3-4-8-15(14)16/h3-4,6,8,16,24H,5,7,9-12H2,1-2H3,(H2,23,27)(H,25,26)/p+1/t16-/m0/s1
InChIKeyVAJHAJQPJYMCKY-INIZCTEOSA-O
MW446.55 g/mol
LogP1.54
Rot. Bonds9

About [2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium

[2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium (PubChem CID 2413601) has the molecular formula C22H28N3O5S+ and a molecular weight of 446.55 g/mol. Its IUPAC name is [2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium.

Molecular Properties

Compound Name[2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
PubChem CID2413601
Molecular FormulaC22H28N3O5S+
Molecular Weight446.55 g/mol
Exact Mass446.17
IUPAC Name[2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
SMILESCOCCOC(=O)c1c(NC(=O)C[NH2+][C@H]2CCCc3ccccc32)sc(C(N)=O)c1C
InChIInChI=1S/C22H27N3O5S/c1-13-18(22(28)30-11-10-29-2)21(31-19(13)20(23)27)25-17(26)12-24-16-9-5-7-14-6-3-4-8-15(14)16/h3-4,6,8,16,24H,5,7,9-12H2,1-2H3,(H2,23,27)(H,25,26)/p+1/t16-/m0/s1
InChIKeyVAJHAJQPJYMCKY-INIZCTEOSA-O
XLogP1.54
TPSA124.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 2612686
2-methoxyethyl 5-carbamoyl-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
CID 2393517
[2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 4004690
2-methoxyethyl 2-[[2-(4-benzyl-1,4-diazepan-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 16618286
2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(2-phenoxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 3425656
[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 2404923
[2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4519897
dimethyl 3-methyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamothioylamino)thiophene-2,4-dicarboxylate
CID 19652770
[2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 2,4,5-trimethylfuran-3-carboxylate
CID 24524160
2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 3410706
ethyl 5-carbamoyl-2-[[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-4-methylthiophene-3-carboxylate
CID 5142902
2-methoxyethyl 2-[[2-[bis(prop-2-enyl)amino]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 4843645

Frequently Asked Questions

What is the IUPAC name of [2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium?
The IUPAC name of [2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium (CID 2413601) is [2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium.
What is the SMILES notation for [2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium?
The canonical SMILES for [2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium is COCCOC(=O)c1c(NC(=O)C[NH2+][C@H]2CCCc3ccccc32)sc(C(N)=O)c1C.
What is the InChIKey of [2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium?
The InChIKey is VAJHAJQPJYMCKY-INIZCTEOSA-O. The full InChI is InChI=1S/C22H27N3O5S/c1-13-18(22(28)30-11-10-29-2)21(31-19(13)20(23)27)25-17(26)12-24-16-9-5-7-14-6-3-4-8-15(14)16/h3-4,6,8,16,24H,5,7,9-12H2,1-2H3,(H2,23,27)(H,25,26)/p+1/t16-/m0/s1.
What are the key properties of [2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium?
[2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium has a molecular weight of 446.55 g/mol, XLogP of 1.54, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium is sourced from PubChem (CID 2413601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).