ethyl 2,4-diamino-5-[(E)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-C-methylcarbonimidoyl]thiophene-3-carboxylate

C18H22N4O3S2 — CID 11223494

IUPACethyl 2,4-diamino-5-[(E)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-C-methylcarbonimidoyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(/C(C)=N/c2sc3c(c2C(N)=O)CCCC3)c1N
InChIInChI=1S/C18H22N4O3S2/c1-3-25-18(24)12-13(19)14(27-16(12)21)8(2)22-17-11(15(20)23)9-6-4-5-7-10(9)26-17/h3-7,19,21H2,1-2H3,(H2,20,23)/b22-8+
InChIKeyOEGQWWHOQMXDDB-GZIVZEMBSA-N
MW406.53 g/mol
LogP3.27
Rot. Bonds5

About ethyl 2,4-diamino-5-[(E)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-C-methylcarbonimidoyl]thiophene-3-carboxylate

ethyl 2,4-diamino-5-[(E)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-C-methylcarbonimidoyl]thiophene-3-carboxylate (PubChem CID 11223494) has the molecular formula C18H22N4O3S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is ethyl 2,4-diamino-5-[(E)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-C-methylcarbonimidoyl]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-diamino-5-[(E)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-C-methylcarbonimidoyl]thiophene-3-carboxylate
PubChem CID11223494
Molecular FormulaC18H22N4O3S2
Molecular Weight406.53 g/mol
Exact Mass406.11
IUPAC Nameethyl 2,4-diamino-5-[(E)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-C-methylcarbonimidoyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(/C(C)=N/c2sc3c(c2C(N)=O)CCCC3)c1N
InChIInChI=1S/C18H22N4O3S2/c1-3-25-18(24)12-13(19)14(27-16(12)21)8(2)22-17-11(15(20)23)9-6-4-5-7-10(9)26-17/h3-7,19,21H2,1-2H3,(H2,20,23)/b22-8+
InChIKeyOEGQWWHOQMXDDB-GZIVZEMBSA-N
XLogP3.27
TPSA133.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 2,4-diamino-5-[(E)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-C-methylcarbonimidoyl]thiophene-3-carboxylate with MolForge

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Related Compounds

2-[(E)-1-(3,5-diamino-4-cyanothiophen-2-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 11405704
ethyl 2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22034334
ethyl 2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2,2,2-trifluoroacetic acid
CID 159189776
ethyl 3-amino-2-sulfanylidene-6,7-dihydro-5H-cyclopenta[b]thiopyran-4-carboxylate
CID 171987489
ethyl 3-(carbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 71120816
ethyl 2-[acetyl(methyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 53475213
ethyl 2-(3-oxobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15483436
ethyl 2-(phenyliminomethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 11771758
ethyl 2-hydrazinyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 82056534
propyl 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4551419
ethyl 2-(methoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 720189
ethyl 2-[[(E)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2132772

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-diamino-5-[(E)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-C-methylcarbonimidoyl]thiophene-3-carboxylate?
The IUPAC name of ethyl 2,4-diamino-5-[(E)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-C-methylcarbonimidoyl]thiophene-3-carboxylate (CID 11223494) is ethyl 2,4-diamino-5-[(E)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-C-methylcarbonimidoyl]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2,4-diamino-5-[(E)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-C-methylcarbonimidoyl]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2,4-diamino-5-[(E)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-C-methylcarbonimidoyl]thiophene-3-carboxylate is CCOC(=O)c1c(N)sc(/C(C)=N/c2sc3c(c2C(N)=O)CCCC3)c1N.
What is the InChIKey of ethyl 2,4-diamino-5-[(E)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-C-methylcarbonimidoyl]thiophene-3-carboxylate?
The InChIKey is OEGQWWHOQMXDDB-GZIVZEMBSA-N. The full InChI is InChI=1S/C18H22N4O3S2/c1-3-25-18(24)12-13(19)14(27-16(12)21)8(2)22-17-11(15(20)23)9-6-4-5-7-10(9)26-17/h3-7,19,21H2,1-2H3,(H2,20,23)/b22-8+.
What are the key properties of ethyl 2,4-diamino-5-[(E)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-C-methylcarbonimidoyl]thiophene-3-carboxylate?
ethyl 2,4-diamino-5-[(E)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-C-methylcarbonimidoyl]thiophene-3-carboxylate has a molecular weight of 406.53 g/mol, XLogP of 3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-diamino-5-[(E)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-C-methylcarbonimidoyl]thiophene-3-carboxylate is sourced from PubChem (CID 11223494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).