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

C25H31BrN2O4S2 — CID 4959751

IUPACethyl 2-[(3-bromo-4-hexoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(=O)OCC)CCCC3)cc1Br
InChIInChI=1S/C25H31BrN2O4S2/c1-3-5-6-9-14-32-19-13-12-16(15-18(19)26)22(29)27-25(33)28-23-21(24(30)31-4-2)17-10-7-8-11-20(17)34-23/h12-13,15H,3-11,14H2,1-2H3,(H2,27,28,29,33)
InChIKeyYWFXXLFKNWFROG-UHFFFAOYSA-N
MW567.57 g/mol
LogP6.65
Rot. Bonds10

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

ethyl 2-[(3-bromo-4-hexoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4959751) has the molecular formula C25H31BrN2O4S2 and a molecular weight of 567.57 g/mol. Its IUPAC name is ethyl 2-[(3-bromo-4-hexoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-bromo-4-hexoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4959751
Molecular FormulaC25H31BrN2O4S2
Molecular Weight567.57 g/mol
Exact Mass566.09
IUPAC Nameethyl 2-[(3-bromo-4-hexoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(=O)OCC)CCCC3)cc1Br
InChIInChI=1S/C25H31BrN2O4S2/c1-3-5-6-9-14-32-19-13-12-16(15-18(19)26)22(29)27-25(33)28-23-21(24(30)31-4-2)17-10-7-8-11-20(17)34-23/h12-13,15H,3-11,14H2,1-2H3,(H2,27,28,29,33)
InChIKeyYWFXXLFKNWFROG-UHFFFAOYSA-N
XLogP6.65
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.57
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 2-[(3-bromo-4-hexoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4959464
methyl 2-[(3-bromo-4-propoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17342999
2-[(3-bromo-4-propoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17343005
ethyl 2-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17353743
ethyl 2-[(5-bromo-2-hexoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17343368
2-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17072994
ethyl 2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2292034
ethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1420371
methyl 2-[(3-bromo-4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17073759
2-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4504706
ethyl 2-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17355932
ethyl 2-[[2-(4-bromo-2-methylphenoxy)acetyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5117435

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-bromo-4-hexoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(3-bromo-4-hexoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4959751) is ethyl 2-[(3-bromo-4-hexoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3-bromo-4-hexoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(3-bromo-4-hexoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCCCCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(=O)OCC)CCCC3)cc1Br.
What is the InChIKey of ethyl 2-[(3-bromo-4-hexoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is YWFXXLFKNWFROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN2O4S2/c1-3-5-6-9-14-32-19-13-12-16(15-18(19)26)22(29)27-25(33)28-23-21(24(30)31-4-2)17-10-7-8-11-20(17)34-23/h12-13,15H,3-11,14H2,1-2H3,(H2,27,28,29,33).
What are the key properties of ethyl 2-[(3-bromo-4-hexoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(3-bromo-4-hexoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 567.57 g/mol, XLogP of 6.65, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-bromo-4-hexoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4959751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).