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

C16H23NO2S2 — CID 18832088

IUPACN-butan-2-yl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
SMILESCCC(C)NC(=O)c1oc2c(c1C)C1(CCC2)SCCS1
InChIInChI=1S/C16H23NO2S2/c1-4-10(2)17-15(18)14-11(3)13-12(19-14)6-5-7-16(13)20-8-9-21-16/h10H,4-9H2,1-3H3,(H,17,18)
InChIKeyDIAUSRJFKVCQAZ-UHFFFAOYSA-N
MW325.50 g/mol
LogP4.09
Rot. Bonds3

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

N-butan-2-yl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide (PubChem CID 18832088) has the molecular formula C16H23NO2S2 and a molecular weight of 325.50 g/mol. Its IUPAC name is N-butan-2-yl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
PubChem CID18832088
Molecular FormulaC16H23NO2S2
Molecular Weight325.50 g/mol
Exact Mass325.12
IUPAC NameN-butan-2-yl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
SMILESCCC(C)NC(=O)c1oc2c(c1C)C1(CCC2)SCCS1
InChIInChI=1S/C16H23NO2S2/c1-4-10(2)17-15(18)14-11(3)13-12(19-14)6-5-7-16(13)20-8-9-21-16/h10H,4-9H2,1-3H3,(H,17,18)
InChIKeyDIAUSRJFKVCQAZ-UHFFFAOYSA-N
XLogP4.09
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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

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Related Compounds

N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-methyl-1-benzofuran-2-carboxamide
CID 2908445
S-[6-(1-benzofuran-2-carbonylamino)hexyl] 2-methylpropanethioate
CID 11405295
3-methyl-N-[3-(4-morpholinyl)propyl]-4,5,6,7-tetrahydrospiro[1-benzofuran-4,2'-[1,3]dithiolane]-2-carboxamide
CID 1741766
N-(2-methoxy-1-methylethyl)-3-methyl-4,5,6,7-tetrahydro-spiro[1-benzofuran-4,2'-[1,3]dithiolane]-2-carboxamide
CID 6914690
N-cyclopentyl-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide
CID 20933874
2,8-dimethyl-N-(oxolan-2-ylmethyl)-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide
CID 20933883
N,2,8-trimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide
CID 53006703
(3-methyl-6,7-dihydro-5H-spiro[1-benzofuran-4,2'-[1,3]dithiolan]-2-yl)(4-methylpiperazin-1-yl)methanone
CID 2988356
3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide
CID 4787835
(3-methyl-6,7-dihydro-5H-spiro[benzofuran-4,2'-[1,3]dithiolan]-2-yl)(morpholino)methanone
CID 4975491
N-cyclopentyl-5-[(2-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide
CID 4207390
3-(methylsulfanylmethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide
CID 16381141

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?
The IUPAC name of N-butan-2-yl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide (CID 18832088) is N-butan-2-yl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide.
What is the SMILES notation for N-butan-2-yl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?
The canonical SMILES for N-butan-2-yl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide is CCC(C)NC(=O)c1oc2c(c1C)C1(CCC2)SCCS1.
What is the InChIKey of N-butan-2-yl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?
The InChIKey is DIAUSRJFKVCQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S2/c1-4-10(2)17-15(18)14-11(3)13-12(19-14)6-5-7-16(13)20-8-9-21-16/h10H,4-9H2,1-3H3,(H,17,18).
What are the key properties of N-butan-2-yl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?
N-butan-2-yl-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, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide is sourced from PubChem (CID 18832088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).