ethyl 2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H23N3O6S2 — CID 2292034

IUPACethyl 2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(=O)c2ccc(OCC)c([N+](=O)[O-])c2)sc2c1CCCC2
InChIInChI=1S/C21H23N3O6S2/c1-3-29-15-10-9-12(11-14(15)24(27)28)18(25)22-21(31)23-19-17(20(26)30-4-2)13-7-5-6-8-16(13)32-19/h9-11H,3-8H2,1-2H3,(H2,22,23,25,31)
InChIKeyMLLKXYOFZLTIDK-UHFFFAOYSA-N
MW477.56 g/mol
LogP4.24
Rot. Bonds7

About ethyl 2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2292034) has the molecular formula C21H23N3O6S2 and a molecular weight of 477.56 g/mol. Its IUPAC name is ethyl 2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2292034
Molecular FormulaC21H23N3O6S2
Molecular Weight477.56 g/mol
Exact Mass477.10
IUPAC Nameethyl 2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(=O)c2ccc(OCC)c([N+](=O)[O-])c2)sc2c1CCCC2
InChIInChI=1S/C21H23N3O6S2/c1-3-29-15-10-9-12(11-14(15)24(27)28)18(25)22-21(31)23-19-17(20(26)30-4-2)13-7-5-6-8-16(13)32-19/h9-11H,3-8H2,1-2H3,(H2,22,23,25,31)
InChIKeyMLLKXYOFZLTIDK-UHFFFAOYSA-N
XLogP4.24
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17314652
2-[(4-ethoxy-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2294041
(6S)-2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 30434927
ethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1420371
(6R)-6-tert-butyl-2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40860837
ethyl 2-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17353743
ethyl 2-[(3-bromo-4-hexoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4959751
2-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3377803
ethyl 2-[(5-chloro-2-methoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1336952
propyl 2-[(4-methyl-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5056455
ethyl 2-[(4-fluoro-2-nitrophenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19687415
methyl 2-[(3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4628661

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2292034) is ethyl 2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(OCC)c([N+](=O)[O-])c2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is MLLKXYOFZLTIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S2/c1-3-29-15-10-9-12(11-14(15)24(27)28)18(25)22-21(31)23-19-17(20(26)30-4-2)13-7-5-6-8-16(13)32-19/h9-11H,3-8H2,1-2H3,(H2,22,23,25,31).
What are the key properties of ethyl 2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 477.56 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2292034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).