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

C22H21Cl2N3O2S2 — CID 17274281

IUPACN-tert-butyl-3-chloro-7-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cccc3c(Cl)c(C(=O)NC(C)(C)C)sc23)c(Cl)c1
InChIInChI=1S/C22H21Cl2N3O2S2/c1-11-8-9-12(14(23)10-11)19(28)26-21(30)25-15-7-5-6-13-16(24)18(31-17(13)15)20(29)27-22(2,3)4/h5-10H,1-4H3,(H,27,29)(H2,25,26,28,30)
InChIKeyAEZSMKBGLZKHSM-UHFFFAOYSA-N
MW494.47 g/mol
LogP6.17
Rot. Bonds3

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

N-tert-butyl-3-chloro-7-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide (PubChem CID 17274281) has the molecular formula C22H21Cl2N3O2S2 and a molecular weight of 494.47 g/mol. Its IUPAC name is N-tert-butyl-3-chloro-7-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-chloro-7-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
PubChem CID17274281
Molecular FormulaC22H21Cl2N3O2S2
Molecular Weight494.47 g/mol
Exact Mass493.05
IUPAC NameN-tert-butyl-3-chloro-7-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cccc3c(Cl)c(C(=O)NC(C)(C)C)sc23)c(Cl)c1
InChIInChI=1S/C22H21Cl2N3O2S2/c1-11-8-9-12(14(23)10-11)19(28)26-21(30)25-15-7-5-6-13-16(24)18(31-17(13)15)20(29)27-22(2,3)4/h5-10H,1-4H3,(H,27,29)(H2,25,26,28,30)
InChIKeyAEZSMKBGLZKHSM-UHFFFAOYSA-N
XLogP6.17
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.47
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-3-chloro-7-[(4-fluorobenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
CID 17098690
N-tert-butyl-3-chloro-7-[(4-propan-2-ylbenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
CID 17098591
7-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide
CID 17274177
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-[(3-propan-2-yloxybenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
CID 17098540
7-[(3-butoxybenzoyl)carbamothioylamino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide
CID 17274185
N-tert-butyl-3-chloro-7-[(3,5-dibromo-2-methoxybenzoyl)amino]-1-benzothiophene-2-carboxamide
CID 17313655
N-tert-butyl-3-chloro-7-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxamide
CID 17274787
3-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-4-methylbenzoate
CID 6980492
N-tert-butyl-3-chloro-7-[(3,4,5-triethoxybenzoyl)amino]-1-benzothiophene-2-carboxamide
CID 17274391
7-[[2-(4-bromophenoxy)-2-methylpropanoyl]amino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide
CID 17336196
N-tert-butyl-3-chloro-7-[[2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetyl]amino]-1-benzothiophene-2-carboxamide
CID 17336185

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-chloro-7-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-tert-butyl-3-chloro-7-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide (CID 17274281) is N-tert-butyl-3-chloro-7-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-tert-butyl-3-chloro-7-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-tert-butyl-3-chloro-7-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide is Cc1ccc(C(=O)NC(=S)Nc2cccc3c(Cl)c(C(=O)NC(C)(C)C)sc23)c(Cl)c1.
What is the InChIKey of N-tert-butyl-3-chloro-7-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide?
The InChIKey is AEZSMKBGLZKHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O2S2/c1-11-8-9-12(14(23)10-11)19(28)26-21(30)25-15-7-5-6-13-16(24)18(31-17(13)15)20(29)27-22(2,3)4/h5-10H,1-4H3,(H,27,29)(H2,25,26,28,30).
What are the key properties of N-tert-butyl-3-chloro-7-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide?
N-tert-butyl-3-chloro-7-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide has a molecular weight of 494.47 g/mol, XLogP of 6.17, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-chloro-7-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17274281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).