5-bromo-N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2-(2-phenylethoxy)benzamide

C25H19BrClN3O3S2 — CID 17046802

IUPAC5-bromo-N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)NNC(=O)c1sc2ccccc2c1Cl)c1cc(Br)ccc1OCCc1ccccc1
InChIInChI=1S/C25H19BrClN3O3S2/c26-16-10-11-19(33-13-12-15-6-2-1-3-7-15)18(14-16)23(31)28-25(34)30-29-24(32)22-21(27)17-8-4-5-9-20(17)35-22/h1-11,14H,12-13H2,(H,29,32)(H2,28,30,31,34)
InChIKeyNUORDNJTWFJINI-UHFFFAOYSA-N
MW588.94 g/mol
LogP5.89
Rot. Bonds6

About 5-bromo-N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2-(2-phenylethoxy)benzamide

5-bromo-N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2-(2-phenylethoxy)benzamide (PubChem CID 17046802) has the molecular formula C25H19BrClN3O3S2 and a molecular weight of 588.94 g/mol. Its IUPAC name is 5-bromo-N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2-(2-phenylethoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2-(2-phenylethoxy)benzamide
PubChem CID17046802
Molecular FormulaC25H19BrClN3O3S2
Molecular Weight588.94 g/mol
Exact Mass586.97
IUPAC Name5-bromo-N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)NNC(=O)c1sc2ccccc2c1Cl)c1cc(Br)ccc1OCCc1ccccc1
InChIInChI=1S/C25H19BrClN3O3S2/c26-16-10-11-19(33-13-12-15-6-2-1-3-7-15)18(14-16)23(31)28-25(34)30-29-24(32)22-21(27)17-8-4-5-9-20(17)35-22/h1-11,14H,12-13H2,(H,29,32)(H2,28,30,31,34)
InChIKeyNUORDNJTWFJINI-UHFFFAOYSA-N
XLogP5.89
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.94
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-butoxy-N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]benzamide
CID 17350573
5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046823
5-bromo-2-(2-phenylethoxy)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
CID 17046862
5-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046675
N'-(5-bromo-2-propan-2-yloxybenzoyl)-3-chloro-1-benzothiophene-2-carbohydrazide
CID 17051700
5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046872
3-phenylpropyl 4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioylamino]-4-oxobutanoate
CID 4934930
5-bromo-2-(2-phenylethoxy)-N-[[2-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17131629
5-bromo-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046767
N-[(3-acetamidophenyl)carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide
CID 17190001
N-benzyl-5-bromo-2-(2-phenylethoxy)benzamide
CID 17046109
5-bromo-N-[[4-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17251817

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The IUPAC name of 5-bromo-N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2-(2-phenylethoxy)benzamide (CID 17046802) is 5-bromo-N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2-(2-phenylethoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The canonical SMILES for 5-bromo-N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2-(2-phenylethoxy)benzamide is O=C(NC(=S)NNC(=O)c1sc2ccccc2c1Cl)c1cc(Br)ccc1OCCc1ccccc1.
What is the InChIKey of 5-bromo-N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The InChIKey is NUORDNJTWFJINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrClN3O3S2/c26-16-10-11-19(33-13-12-15-6-2-1-3-7-15)18(14-16)23(31)28-25(34)30-29-24(32)22-21(27)17-8-4-5-9-20(17)35-22/h1-11,14H,12-13H2,(H,29,32)(H2,28,30,31,34).
What are the key properties of 5-bromo-N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2-(2-phenylethoxy)benzamide?
5-bromo-N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2-(2-phenylethoxy)benzamide has a molecular weight of 588.94 g/mol, XLogP of 5.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17046802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).