2-[(5-bromo-2-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C19H20BrN3O3S2 — CID 17353192

IUPAC2-[(5-bromo-2-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C19H20BrN3O3S2/c1-2-26-13-8-7-10(20)9-12(13)17(25)22-19(27)23-18-15(16(21)24)11-5-3-4-6-14(11)28-18/h7-9H,2-6H2,1H3,(H2,21,24)(H2,22,23,25,27)
InChIKeyAOVUFRLYWQHEMM-UHFFFAOYSA-N
MW482.43 g/mol
LogP4.01
Rot. Bonds5

About 2-[(5-bromo-2-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(5-bromo-2-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 17353192) has the molecular formula C19H20BrN3O3S2 and a molecular weight of 482.43 g/mol. Its IUPAC name is 2-[(5-bromo-2-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(5-bromo-2-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID17353192
Molecular FormulaC19H20BrN3O3S2
Molecular Weight482.43 g/mol
Exact Mass481.01
IUPAC Name2-[(5-bromo-2-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C19H20BrN3O3S2/c1-2-26-13-8-7-10(20)9-12(13)17(25)22-19(27)23-18-15(16(21)24)11-5-3-4-6-14(11)28-18/h7-9H,2-6H2,1H3,(H2,21,24)(H2,22,23,25,27)
InChIKeyAOVUFRLYWQHEMM-UHFFFAOYSA-N
XLogP4.01
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.43
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-bromo-2-propan-2-yloxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17051958
2-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3377803
methyl 2-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17051132
methyl 2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17094468
2-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17314595
2-[(3-bromo-4-propoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17343005
2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17051471
2-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4504706
ethyl 2-[(5-bromo-2-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1371520
5-bromo-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351003
ethyl 2-[[2-(4-bromo-2-methylphenoxy)acetyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5117435
ethyl 2-[(5-chloro-2-methoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1336952

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(5-bromo-2-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 17353192) is 2-[(5-bromo-2-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(5-bromo-2-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(5-bromo-2-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCOc1ccc(Br)cc1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCCC2.
What is the InChIKey of 2-[(5-bromo-2-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is AOVUFRLYWQHEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O3S2/c1-2-26-13-8-7-10(20)9-12(13)17(25)22-19(27)23-18-15(16(21)24)11-5-3-4-6-14(11)28-18/h7-9H,2-6H2,1H3,(H2,21,24)(H2,22,23,25,27).
What are the key properties of 2-[(5-bromo-2-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(5-bromo-2-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 482.43 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 17353192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).