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

C16H23NO3S2 — CID 1040005

IUPACN-[(2S)-1-methoxypropan-2-yl]-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
SMILESCOC[C@H](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)/t10-/m0/s1
InChIKeyCQJFKWKZYYALIZ-JTQLQIEISA-N
MW341.50 g/mol
LogP3.32
Rot. Bonds4

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

N-[(2S)-1-methoxypropan-2-yl]-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide (PubChem CID 1040005) has the molecular formula C16H23NO3S2 and a molecular weight of 341.50 g/mol. Its IUPAC name is N-[(2S)-1-methoxypropan-2-yl]-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-methoxypropan-2-yl]-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
PubChem CID1040005
Molecular FormulaC16H23NO3S2
Molecular Weight341.50 g/mol
Exact Mass341.11
IUPAC NameN-[(2S)-1-methoxypropan-2-yl]-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
SMILESCOC[C@H](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)/t10-/m0/s1
InChIKeyCQJFKWKZYYALIZ-JTQLQIEISA-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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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-methoxypropan-2-yl]-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?
The IUPAC name of N-[(2S)-1-methoxypropan-2-yl]-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide (CID 1040005) is N-[(2S)-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-[(2S)-1-methoxypropan-2-yl]-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?
The canonical SMILES for N-[(2S)-1-methoxypropan-2-yl]-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide is COC[C@H](C)NC(=O)c1oc2c(c1C)C1(CCC2)SCCS1.
What is the InChIKey of N-[(2S)-1-methoxypropan-2-yl]-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?
The InChIKey is CQJFKWKZYYALIZ-JTQLQIEISA-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)/t10-/m0/s1.
What are the key properties of N-[(2S)-1-methoxypropan-2-yl]-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?
N-[(2S)-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-[(2S)-1-methoxypropan-2-yl]-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide is sourced from PubChem (CID 1040005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).