7-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide

C26H23BrClN3O3S2 — CID 17274177

IUPAC7-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide
SMILESCOc1c(C(=O)NC(=S)Nc2cccc3c(Cl)c(C(=O)NC(C)(C)C)sc23)cc2ccccc2c1Br
InChIInChI=1S/C26H23BrClN3O3S2/c1-26(2,3)31-24(33)22-19(28)15-10-7-11-17(21(15)36-22)29-25(35)30-23(32)16-12-13-8-5-6-9-14(13)18(27)20(16)34-4/h5-12H,1-4H3,(H,31,33)(H2,29,30,32,35)
InChIKeyZCZDAPKRLLZLHR-UHFFFAOYSA-N
MW604.98 g/mol
LogP7.13
Rot. Bonds4

About 7-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide

7-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 17274177) has the molecular formula C26H23BrClN3O3S2 and a molecular weight of 604.98 g/mol. Its IUPAC name is 7-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name7-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID17274177
Molecular FormulaC26H23BrClN3O3S2
Molecular Weight604.98 g/mol
Exact Mass603.01
IUPAC Name7-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide
SMILESCOc1c(C(=O)NC(=S)Nc2cccc3c(Cl)c(C(=O)NC(C)(C)C)sc23)cc2ccccc2c1Br
InChIInChI=1S/C26H23BrClN3O3S2/c1-26(2,3)31-24(33)22-19(28)15-10-7-11-17(21(15)36-22)29-25(35)30-23(32)16-12-13-8-5-6-9-14(13)18(27)20(16)34-4/h5-12H,1-4H3,(H,31,33)(H2,29,30,32,35)
InChIKeyZCZDAPKRLLZLHR-UHFFFAOYSA-N
XLogP7.13
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.98
LogP ≤ 57.13
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

N-tert-butyl-3-chloro-7-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
CID 17336257
N-tert-butyl-3-chloro-7-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
CID 17274281
N-tert-butyl-3-chloro-7-[(3,5-dibromo-2-methoxybenzoyl)amino]-1-benzothiophene-2-carboxamide
CID 17313655
2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid
CID 17103881
N-tert-butyl-3-chloro-7-[(4-fluorobenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
CID 17098690
4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17103874
N-tert-butyl-3-chloro-7-[(3-propan-2-yloxybenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
CID 17098540
N-tert-butyl-3-chloro-7-[(4-propan-2-ylbenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
CID 17098591
4-bromo-N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17104219
4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17316037
7-[(3-butoxybenzoyl)carbamothioylamino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide
CID 17274185
4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-2-chlorobenzoic acid
CID 17114232

Frequently Asked Questions

What is the IUPAC name of 7-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of 7-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide (CID 17274177) is 7-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 7-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 7-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide is COc1c(C(=O)NC(=S)Nc2cccc3c(Cl)c(C(=O)NC(C)(C)C)sc23)cc2ccccc2c1Br.
What is the InChIKey of 7-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is ZCZDAPKRLLZLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrClN3O3S2/c1-26(2,3)31-24(33)22-19(28)15-10-7-11-17(21(15)36-22)29-25(35)30-23(32)16-12-13-8-5-6-9-14(13)18(27)20(16)34-4/h5-12H,1-4H3,(H,31,33)(H2,29,30,32,35).
What are the key properties of 7-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide?
7-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 604.98 g/mol, XLogP of 7.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17274177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).