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

C19H21NO3S2 — CID 18832131

IUPACN-(3-methoxyphenyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
SMILESCOc1cccc(NC(=O)c2oc3c(c2C)C2(CCC3)SCCS2)c1
InChIInChI=1S/C19H21NO3S2/c1-12-16-15(7-4-8-19(16)24-9-10-25-19)23-17(12)18(21)20-13-5-3-6-14(11-13)22-2/h3,5-6,11H,4,7-10H2,1-2H3,(H,20,21)
InChIKeyAZVPRPAVDVRSQD-UHFFFAOYSA-N
MW375.52 g/mol
LogP4.82
Rot. Bonds3

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

N-(3-methoxyphenyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide (PubChem CID 18832131) has the molecular formula C19H21NO3S2 and a molecular weight of 375.52 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
PubChem CID18832131
Molecular FormulaC19H21NO3S2
Molecular Weight375.52 g/mol
Exact Mass375.10
IUPAC NameN-(3-methoxyphenyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
SMILESCOc1cccc(NC(=O)c2oc3c(c2C)C2(CCC3)SCCS2)c1
InChIInChI=1S/C19H21NO3S2/c1-12-16-15(7-4-8-19(16)24-9-10-25-19)23-17(12)18(21)20-13-5-3-6-14(11-13)22-2/h3,5-6,11H,4,7-10H2,1-2H3,(H,20,21)
InChIKeyAZVPRPAVDVRSQD-UHFFFAOYSA-N
XLogP4.82
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?
The IUPAC name of N-(3-methoxyphenyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide (CID 18832131) is N-(3-methoxyphenyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide.
What is the SMILES notation for N-(3-methoxyphenyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?
The canonical SMILES for N-(3-methoxyphenyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide is COc1cccc(NC(=O)c2oc3c(c2C)C2(CCC3)SCCS2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?
The InChIKey is AZVPRPAVDVRSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S2/c1-12-16-15(7-4-8-19(16)24-9-10-25-19)23-17(12)18(21)20-13-5-3-6-14(11-13)22-2/h3,5-6,11H,4,7-10H2,1-2H3,(H,20,21).
What are the key properties of N-(3-methoxyphenyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?
N-(3-methoxyphenyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide has a molecular weight of 375.52 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide is sourced from PubChem (CID 18832131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).