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

C16H23NO3S2 — CID 6914690

IUPACN-(1-methoxypropan-2-yl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
SMILESCOCC(C)NC(=O)c1oc2c(c1C)C1(CCC2)SCCS1
InChIInChI=1S/C16H23NO3S2/c1-10(9-19-3)17-15(18)14-11(2)13-12(20-14)5-4-6-16(13)21-7-8-22-16/h10H,4-9H2,1-3H3,(H,17,18)
InChIKeyCQJFKWKZYYALIZ-UHFFFAOYSA-N
MW341.50 g/mol
LogP3.32
Rot. Bonds4

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

N-(1-methoxypropan-2-yl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide (PubChem CID 6914690) has the molecular formula C16H23NO3S2 and a molecular weight of 341.50 g/mol. Its IUPAC name is N-(1-methoxypropan-2-yl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide.

Molecular Properties

Compound NameN-(1-methoxypropan-2-yl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
PubChem CID6914690
Molecular FormulaC16H23NO3S2
Molecular Weight341.50 g/mol
Exact Mass341.11
IUPAC NameN-(1-methoxypropan-2-yl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
SMILESCOCC(C)NC(=O)c1oc2c(c1C)C1(CCC2)SCCS1
InChIInChI=1S/C16H23NO3S2/c1-10(9-19-3)17-15(18)14-11(2)13-12(20-14)5-4-6-16(13)21-7-8-22-16/h10H,4-9H2,1-3H3,(H,17,18)
InChIKeyCQJFKWKZYYALIZ-UHFFFAOYSA-N
XLogP3.32
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-N-[3-(4-morpholinyl)propyl]-4,5,6,7-tetrahydrospiro[1-benzofuran-4,2'-[1,3]dithiolane]-2-carboxamide
CID 1741766
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
(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
3-(methylsulfanylmethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide
CID 16381141
N-(2-oxotetrahydrothiophen-3-yl)-1-benzofuran-2-carboxamide
CID 16426177
N-butyl-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide
CID 20933881
N-cyclopropyl-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide
CID 20933884
N-ethyl-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide
CID 53006702
N-[(2R)-1-methoxypropan-2-yl]-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
CID 1040003

Frequently Asked Questions

What is the IUPAC name of N-(1-methoxypropan-2-yl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?
The IUPAC name of N-(1-methoxypropan-2-yl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide (CID 6914690) is N-(1-methoxypropan-2-yl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide.
What is the SMILES notation for N-(1-methoxypropan-2-yl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?
The canonical SMILES for N-(1-methoxypropan-2-yl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide is COCC(C)NC(=O)c1oc2c(c1C)C1(CCC2)SCCS1.
What is the InChIKey of N-(1-methoxypropan-2-yl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?
The InChIKey is CQJFKWKZYYALIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S2/c1-10(9-19-3)17-15(18)14-11(2)13-12(20-14)5-4-6-16(13)21-7-8-22-16/h10H,4-9H2,1-3H3,(H,17,18).
What are the key properties of N-(1-methoxypropan-2-yl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?
N-(1-methoxypropan-2-yl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide has a molecular weight of 341.50 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methoxypropan-2-yl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide is sourced from PubChem (CID 6914690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).