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

C21H19ClFN3O2S2 — CID 17098690

IUPACN-tert-butyl-3-chloro-7-[(4-fluorobenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
SMILESCC(C)(C)NC(=O)c1sc2c(NC(=S)NC(=O)c3ccc(F)cc3)cccc2c1Cl
InChIInChI=1S/C21H19ClFN3O2S2/c1-21(2,3)26-19(28)17-15(22)13-5-4-6-14(16(13)30-17)24-20(29)25-18(27)11-7-9-12(23)10-8-11/h4-10H,1-3H3,(H,26,28)(H2,24,25,27,29)
InChIKeyJCYCMJYBVIHKGU-UHFFFAOYSA-N
MW463.99 g/mol
LogP5.35
Rot. Bonds3

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

N-tert-butyl-3-chloro-7-[(4-fluorobenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide (PubChem CID 17098690) has the molecular formula C21H19ClFN3O2S2 and a molecular weight of 463.99 g/mol. Its IUPAC name is N-tert-butyl-3-chloro-7-[(4-fluorobenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-chloro-7-[(4-fluorobenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
PubChem CID17098690
Molecular FormulaC21H19ClFN3O2S2
Molecular Weight463.99 g/mol
Exact Mass463.06
IUPAC NameN-tert-butyl-3-chloro-7-[(4-fluorobenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
SMILESCC(C)(C)NC(=O)c1sc2c(NC(=S)NC(=O)c3ccc(F)cc3)cccc2c1Cl
InChIInChI=1S/C21H19ClFN3O2S2/c1-21(2,3)26-19(28)17-15(22)13-5-4-6-14(16(13)30-17)24-20(29)25-18(27)11-7-9-12(23)10-8-11/h4-10H,1-3H3,(H,26,28)(H2,24,25,27,29)
InChIKeyJCYCMJYBVIHKGU-UHFFFAOYSA-N
XLogP5.35
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.99
LogP ≤ 55.35
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-propan-2-ylbenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
CID 17098591
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
N-tert-butyl-3-chloro-7-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
CID 17274281
7-[(3-butoxybenzoyl)carbamothioylamino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide
CID 17274185
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-[(3,4,5-triethoxybenzoyl)amino]-1-benzothiophene-2-carboxamide
CID 17274391
N-tert-butyl-3-chloro-7-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxamide
CID 17274787
N-tert-butyl-3-chloro-7-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]-1-benzothiophene-2-carboxamide
CID 17274752
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
4-fluoro-N-(quinolin-5-ylcarbamothioyl)benzamide
CID 3884706

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-chloro-7-[(4-fluorobenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-tert-butyl-3-chloro-7-[(4-fluorobenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide (CID 17098690) is N-tert-butyl-3-chloro-7-[(4-fluorobenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-tert-butyl-3-chloro-7-[(4-fluorobenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-tert-butyl-3-chloro-7-[(4-fluorobenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide is CC(C)(C)NC(=O)c1sc2c(NC(=S)NC(=O)c3ccc(F)cc3)cccc2c1Cl.
What is the InChIKey of N-tert-butyl-3-chloro-7-[(4-fluorobenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide?
The InChIKey is JCYCMJYBVIHKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O2S2/c1-21(2,3)26-19(28)17-15(22)13-5-4-6-14(16(13)30-17)24-20(29)25-18(27)11-7-9-12(23)10-8-11/h4-10H,1-3H3,(H,26,28)(H2,24,25,27,29).
What are the key properties of N-tert-butyl-3-chloro-7-[(4-fluorobenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide?
N-tert-butyl-3-chloro-7-[(4-fluorobenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide has a molecular weight of 463.99 g/mol, XLogP of 5.35, 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-[(4-fluorobenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17098690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).