N-butyl-N-(1,1-dioxothiolan-3-yl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide

C21H25FN2O4S2 — CID 55870957

IUPACN-butyl-N-(1,1-dioxothiolan-3-yl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide
SMILESCCCCN(C(=O)c1sc(NC(=O)c2cccc(F)c2)cc1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H25FN2O4S2/c1-3-4-9-24(17-8-10-30(27,28)13-17)21(26)19-14(2)11-18(29-19)23-20(25)15-6-5-7-16(22)12-15/h5-7,11-12,17H,3-4,8-10,13H2,1-2H3,(H,23,25)
InChIKeyVJGLIVFBTOORKG-UHFFFAOYSA-N
MW452.57 g/mol
LogP3.88
Rot. Bonds7

About N-butyl-N-(1,1-dioxothiolan-3-yl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide

N-butyl-N-(1,1-dioxothiolan-3-yl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide (PubChem CID 55870957) has the molecular formula C21H25FN2O4S2 and a molecular weight of 452.57 g/mol. Its IUPAC name is N-butyl-N-(1,1-dioxothiolan-3-yl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-butyl-N-(1,1-dioxothiolan-3-yl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide
PubChem CID55870957
Molecular FormulaC21H25FN2O4S2
Molecular Weight452.57 g/mol
Exact Mass452.12
IUPAC NameN-butyl-N-(1,1-dioxothiolan-3-yl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide
SMILESCCCCN(C(=O)c1sc(NC(=O)c2cccc(F)c2)cc1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H25FN2O4S2/c1-3-4-9-24(17-8-10-30(27,28)13-17)21(26)19-14(2)11-18(29-19)23-20(25)15-6-5-7-16(22)12-15/h5-7,11-12,17H,3-4,8-10,13H2,1-2H3,(H,23,25)
InChIKeyVJGLIVFBTOORKG-UHFFFAOYSA-N
XLogP3.88
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-butyl-N-(1,1-dioxothiolan-3-yl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide with MolForge

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Related Compounds

N-[2-[acetyl-(1,1-dioxothiolan-3-yl)amino]ethyl]-3-fluorobenzamide
CID 113056033
N-butyl-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide
CID 18573594
N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-fluorobenzamide
CID 112994249
5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-oxo-2-(propylamino)ethyl]-N-propylthiophene-2-carboxamide
CID 55894632
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)benzamide
CID 18573610
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-iodobenzamide
CID 55377393
3-[[5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]-propan-2-ylamino]propanoic acid
CID 119207193
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide
CID 7259541
N-butyl-3-(cyclopropanecarbonylamino)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 51321300
N-(1-aminopropan-2-yl)-5-[(3-fluorobenzoyl)amino]-N,3-dimethylthiophene-2-carboxamide;hydrochloride
CID 119583984
N-[4-[(1,1-dioxothiolan-3-yl)-methylamino]phenyl]-3-fluorobenzamide
CID 112983863
5-[(3-fluorobenzoyl)amino]-N-[3-(2-fluoro-N-methylanilino)propyl]-3-methylthiophene-2-carboxamide
CID 55907645

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide?
The IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide (CID 55870957) is N-butyl-N-(1,1-dioxothiolan-3-yl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-butyl-N-(1,1-dioxothiolan-3-yl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-butyl-N-(1,1-dioxothiolan-3-yl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide is CCCCN(C(=O)c1sc(NC(=O)c2cccc(F)c2)cc1C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-N-(1,1-dioxothiolan-3-yl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide?
The InChIKey is VJGLIVFBTOORKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4S2/c1-3-4-9-24(17-8-10-30(27,28)13-17)21(26)19-14(2)11-18(29-19)23-20(25)15-6-5-7-16(22)12-15/h5-7,11-12,17H,3-4,8-10,13H2,1-2H3,(H,23,25).
What are the key properties of N-butyl-N-(1,1-dioxothiolan-3-yl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide?
N-butyl-N-(1,1-dioxothiolan-3-yl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide has a molecular weight of 452.57 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(1,1-dioxothiolan-3-yl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 55870957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).