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

C17H23NO2S2 — CID 18832085

IUPACN-cyclopentyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
SMILESCc1c(C(=O)NC2CCCC2)oc2c1C1(CCC2)SCCS1
InChIInChI=1S/C17H23NO2S2/c1-11-14-13(7-4-8-17(14)21-9-10-22-17)20-15(11)16(19)18-12-5-2-3-6-12/h12H,2-10H2,1H3,(H,18,19)
InChIKeyDCSYGSREBARSJY-UHFFFAOYSA-N
MW337.51 g/mol
LogP4.23
Rot. Bonds2

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

N-cyclopentyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide (PubChem CID 18832085) has the molecular formula C17H23NO2S2 and a molecular weight of 337.51 g/mol. Its IUPAC name is N-cyclopentyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide.

Molecular Properties

Compound NameN-cyclopentyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
PubChem CID18832085
Molecular FormulaC17H23NO2S2
Molecular Weight337.51 g/mol
Exact Mass337.12
IUPAC NameN-cyclopentyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
SMILESCc1c(C(=O)NC2CCCC2)oc2c1C1(CCC2)SCCS1
InChIInChI=1S/C17H23NO2S2/c1-11-14-13(7-4-8-17(14)21-9-10-22-17)20-15(11)16(19)18-12-5-2-3-6-12/h12H,2-10H2,1H3,(H,18,19)
InChIKeyDCSYGSREBARSJY-UHFFFAOYSA-N
XLogP4.23
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?
The IUPAC name of N-cyclopentyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide (CID 18832085) is N-cyclopentyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide.
What is the SMILES notation for N-cyclopentyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?
The canonical SMILES for N-cyclopentyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide is Cc1c(C(=O)NC2CCCC2)oc2c1C1(CCC2)SCCS1.
What is the InChIKey of N-cyclopentyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?
The InChIKey is DCSYGSREBARSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S2/c1-11-14-13(7-4-8-17(14)21-9-10-22-17)20-15(11)16(19)18-12-5-2-3-6-12/h12H,2-10H2,1H3,(H,18,19).
What are the key properties of N-cyclopentyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?
N-cyclopentyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide has a molecular weight of 337.51 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide is sourced from PubChem (CID 18832085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).