N-tert-butyl-3-chloro-7-[(3-propan-2-yloxybenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide

C24H26ClN3O3S2 — CID 17098540

IUPACN-tert-butyl-3-chloro-7-[(3-propan-2-yloxybenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
SMILESCC(C)Oc1cccc(C(=O)NC(=S)Nc2cccc3c(Cl)c(C(=O)NC(C)(C)C)sc23)c1
InChIInChI=1S/C24H26ClN3O3S2/c1-13(2)31-15-9-6-8-14(12-15)21(29)27-23(32)26-17-11-7-10-16-18(25)20(33-19(16)17)22(30)28-24(3,4)5/h6-13H,1-5H3,(H,28,30)(H2,26,27,29,32)
InChIKeyIOZWHWFUIZBYNQ-UHFFFAOYSA-N
MW504.08 g/mol
LogP6.00
Rot. Bonds5

About N-tert-butyl-3-chloro-7-[(3-propan-2-yloxybenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide

N-tert-butyl-3-chloro-7-[(3-propan-2-yloxybenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide (PubChem CID 17098540) has the molecular formula C24H26ClN3O3S2 and a molecular weight of 504.08 g/mol. Its IUPAC name is N-tert-butyl-3-chloro-7-[(3-propan-2-yloxybenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-chloro-7-[(3-propan-2-yloxybenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
PubChem CID17098540
Molecular FormulaC24H26ClN3O3S2
Molecular Weight504.08 g/mol
Exact Mass503.11
IUPAC NameN-tert-butyl-3-chloro-7-[(3-propan-2-yloxybenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
SMILESCC(C)Oc1cccc(C(=O)NC(=S)Nc2cccc3c(Cl)c(C(=O)NC(C)(C)C)sc23)c1
InChIInChI=1S/C24H26ClN3O3S2/c1-13(2)31-15-9-6-8-14(12-15)21(29)27-23(32)26-17-11-7-10-16-18(25)20(33-19(16)17)22(30)28-24(3,4)5/h6-13H,1-5H3,(H,28,30)(H2,26,27,29,32)
InChIKeyIOZWHWFUIZBYNQ-UHFFFAOYSA-N
XLogP6.00
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.08
LogP ≤ 56.00
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

7-[(3-butoxybenzoyl)carbamothioylamino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide
CID 17274185
N-tert-butyl-3-chloro-7-[(4-propan-2-ylbenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
CID 17098591
N-tert-butyl-3-chloro-7-[(4-fluorobenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
CID 17098690
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-[(5-chloro-2-methylphenyl)carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142726
7-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide
CID 17274177
2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-tert-butylbenzamide
CID 17150095
N-tert-butyl-3-chloro-7-[(3,4,5-triethoxybenzoyl)amino]-1-benzothiophene-2-carboxamide
CID 17274391
N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142646
N-(phenylcarbamothioyl)-3-propan-2-yloxybenzamide
CID 823875
N-tert-butyl-2-[(3-propan-2-yloxybenzoyl)amino]benzamide
CID 8779150

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-chloro-7-[(3-propan-2-yloxybenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-tert-butyl-3-chloro-7-[(3-propan-2-yloxybenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide (CID 17098540) is N-tert-butyl-3-chloro-7-[(3-propan-2-yloxybenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-tert-butyl-3-chloro-7-[(3-propan-2-yloxybenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-tert-butyl-3-chloro-7-[(3-propan-2-yloxybenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide is CC(C)Oc1cccc(C(=O)NC(=S)Nc2cccc3c(Cl)c(C(=O)NC(C)(C)C)sc23)c1.
What is the InChIKey of N-tert-butyl-3-chloro-7-[(3-propan-2-yloxybenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide?
The InChIKey is IOZWHWFUIZBYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O3S2/c1-13(2)31-15-9-6-8-14(12-15)21(29)27-23(32)26-17-11-7-10-16-18(25)20(33-19(16)17)22(30)28-24(3,4)5/h6-13H,1-5H3,(H,28,30)(H2,26,27,29,32).
What are the key properties of N-tert-butyl-3-chloro-7-[(3-propan-2-yloxybenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide?
N-tert-butyl-3-chloro-7-[(3-propan-2-yloxybenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide has a molecular weight of 504.08 g/mol, XLogP of 6.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-chloro-7-[(3-propan-2-yloxybenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17098540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).