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

C25H28ClN3O3S2 — CID 17274185

IUPAC7-[(3-butoxybenzoyl)carbamothioylamino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2cccc3c(Cl)c(C(=O)NC(C)(C)C)sc23)c1
InChIInChI=1S/C25H28ClN3O3S2/c1-5-6-13-32-16-10-7-9-15(14-16)22(30)28-24(33)27-18-12-8-11-17-19(26)21(34-20(17)18)23(31)29-25(2,3)4/h7-12,14H,5-6,13H2,1-4H3,(H,29,31)(H2,27,28,30,33)
InChIKeyFTZPBRIGBXOPNT-UHFFFAOYSA-N
MW518.10 g/mol
LogP6.39
Rot. Bonds7

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

7-[(3-butoxybenzoyl)carbamothioylamino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 17274185) has the molecular formula C25H28ClN3O3S2 and a molecular weight of 518.10 g/mol. Its IUPAC name is 7-[(3-butoxybenzoyl)carbamothioylamino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name7-[(3-butoxybenzoyl)carbamothioylamino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID17274185
Molecular FormulaC25H28ClN3O3S2
Molecular Weight518.10 g/mol
Exact Mass517.13
IUPAC Name7-[(3-butoxybenzoyl)carbamothioylamino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2cccc3c(Cl)c(C(=O)NC(C)(C)C)sc23)c1
InChIInChI=1S/C25H28ClN3O3S2/c1-5-6-13-32-16-10-7-9-15(14-16)22(30)28-24(33)27-18-12-8-11-17-19(26)21(34-20(17)18)23(31)29-25(2,3)4/h7-12,14H,5-6,13H2,1-4H3,(H,29,31)(H2,27,28,30,33)
InChIKeyFTZPBRIGBXOPNT-UHFFFAOYSA-N
XLogP6.39
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.10
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-3-chloro-7-[(3-propan-2-yloxybenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
CID 17098540
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
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-[(3,4,5-triethoxybenzoyl)amino]-1-benzothiophene-2-carboxamide
CID 17274391
N-tert-butyl-3-chloro-7-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
CID 17274281
3-butoxy-N-[(5-chloro-2-methoxyphenyl)carbamothioyl]benzamide
CID 2174385
N-tert-butyl-2-[[3-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 17134713
3-butoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide
CID 2927063
3-butoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 4957024
3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 29079757
2-[(3-butoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4957132

Frequently Asked Questions

What is the IUPAC name of 7-[(3-butoxybenzoyl)carbamothioylamino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of 7-[(3-butoxybenzoyl)carbamothioylamino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide (CID 17274185) is 7-[(3-butoxybenzoyl)carbamothioylamino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 7-[(3-butoxybenzoyl)carbamothioylamino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 7-[(3-butoxybenzoyl)carbamothioylamino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide is CCCCOc1cccc(C(=O)NC(=S)Nc2cccc3c(Cl)c(C(=O)NC(C)(C)C)sc23)c1.
What is the InChIKey of 7-[(3-butoxybenzoyl)carbamothioylamino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is FTZPBRIGBXOPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O3S2/c1-5-6-13-32-16-10-7-9-15(14-16)22(30)28-24(33)27-18-12-8-11-17-19(26)21(34-20(17)18)23(31)29-25(2,3)4/h7-12,14H,5-6,13H2,1-4H3,(H,29,31)(H2,27,28,30,33).
What are the key properties of 7-[(3-butoxybenzoyl)carbamothioylamino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide?
7-[(3-butoxybenzoyl)carbamothioylamino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 518.10 g/mol, XLogP of 6.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-butoxybenzoyl)carbamothioylamino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17274185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).