N-butyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide

C16H23NO2S2 — CID 18832150

IUPACN-butyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
SMILESCCCCNC(=O)c1oc2c(c1C)C1(CCC2)SCCS1
InChIInChI=1S/C16H23NO2S2/c1-3-4-8-17-15(18)14-11(2)13-12(19-14)6-5-7-16(13)20-9-10-21-16/h3-10H2,1-2H3,(H,17,18)
InChIKeyPEPZEJPPPZPWCG-UHFFFAOYSA-N
MW325.50 g/mol
LogP4.09
Rot. Bonds4

About N-butyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide

N-butyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide (PubChem CID 18832150) has the molecular formula C16H23NO2S2 and a molecular weight of 325.50 g/mol. Its IUPAC name is N-butyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide.

Molecular Properties

Compound NameN-butyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
PubChem CID18832150
Molecular FormulaC16H23NO2S2
Molecular Weight325.50 g/mol
Exact Mass325.12
IUPAC NameN-butyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
SMILESCCCCNC(=O)c1oc2c(c1C)C1(CCC2)SCCS1
InChIInChI=1S/C16H23NO2S2/c1-3-4-8-17-15(18)14-11(2)13-12(19-14)6-5-7-16(13)20-9-10-21-16/h3-10H2,1-2H3,(H,17,18)
InChIKeyPEPZEJPPPZPWCG-UHFFFAOYSA-N
XLogP4.09
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
CID 18832161
3'-methyl-N-(4-nitrophenyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
CID 18832199
3'-methyl-N-[3-(trifluoromethyl)phenyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
CID 18832196
N-butyl-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide
CID 20933881
S-(1,3-benzothiazol-2-yl) 3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbothioate
CID 18832256
N-(2-acetamidoethyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 47232987
(4E)-3-methyl-N-propyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161318
(2S)-N-[[4-(butylcarbamoyl)phenyl]methyl]-2-methylthiolane-2-carboxamide
CID 97228546
(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-N-propyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155944
6-[(3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbonyl)amino]hexanoic acid
CID 75417868
(4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-propyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162995
N-butyl-5-[cyclohexyl(methyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxamide
CID 22422460

Frequently Asked Questions

What is the IUPAC name of N-butyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?
The IUPAC name of N-butyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide (CID 18832150) is N-butyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide.
What is the SMILES notation for N-butyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?
The canonical SMILES for N-butyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide is CCCCNC(=O)c1oc2c(c1C)C1(CCC2)SCCS1.
What is the InChIKey of N-butyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?
The InChIKey is PEPZEJPPPZPWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S2/c1-3-4-8-17-15(18)14-11(2)13-12(19-14)6-5-7-16(13)20-9-10-21-16/h3-10H2,1-2H3,(H,17,18).
What are the key properties of N-butyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?
N-butyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide has a molecular weight of 325.50 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide is sourced from PubChem (CID 18832150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).