3-methyl-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-2-carboxamide

C22H21NO4S2 — CID 45189912

IUPAC3-methyl-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-2-carboxamide
SMILESCc1ccsc1C(=O)NCC1Cc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc2O1
InChIInChI=1S/C22H21NO4S2/c1-14-9-10-28-21(14)22(24)23-13-18-12-17-11-16(5-8-20(17)27-18)15-3-6-19(7-4-15)29(2,25)26/h3-11,18H,12-13H2,1-2H3,(H,23,24)
InChIKeyWBDHTMDBNVCFQR-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.86
Rot. Bonds5

About 3-methyl-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-2-carboxamide

3-methyl-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-2-carboxamide (PubChem CID 45189912) has the molecular formula C22H21NO4S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 3-methyl-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-2-carboxamide
PubChem CID45189912
Molecular FormulaC22H21NO4S2
Molecular Weight427.55 g/mol
Exact Mass427.09
IUPAC Name3-methyl-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-2-carboxamide
SMILESCc1ccsc1C(=O)NCC1Cc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc2O1
InChIInChI=1S/C22H21NO4S2/c1-14-9-10-28-21(14)22(24)23-13-18-12-17-11-16(5-8-20(17)27-18)15-3-6-19(7-4-15)29(2,25)26/h3-11,18H,12-13H2,1-2H3,(H,23,24)
InChIKeyWBDHTMDBNVCFQR-UHFFFAOYSA-N
XLogP3.86
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 45189932
N-[[(2R)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]butanamide
CID 42330235
(E)-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 45186351
2-(4-methylphenoxy)-N-[[(2S)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 42272579
N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-propyl-1,2-oxazole-3-carboxamide
CID 45189974
N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 45193067
(2S)-1-methyl-N-[[(2R)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidine-2-carboxamide
CID 124751640
1-(4-chlorophenyl)-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide
CID 45192412
N-[[(2S)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 42331071
3-chloro-N-[[5-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-2-carboxamide
CID 45221171
3-methyl-N-(oxiran-2-ylmethyl)thiophene-2-carboxamide
CID 102548440
4-methyl-N-[[(2S)-5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
CID 42370111

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of 3-methyl-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-2-carboxamide (CID 45189912) is 3-methyl-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 3-methyl-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-2-carboxamide is Cc1ccsc1C(=O)NCC1Cc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc2O1.
What is the InChIKey of 3-methyl-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-2-carboxamide?
The InChIKey is WBDHTMDBNVCFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S2/c1-14-9-10-28-21(14)22(24)23-13-18-12-17-11-16(5-8-20(17)27-18)15-3-6-19(7-4-15)29(2,25)26/h3-11,18H,12-13H2,1-2H3,(H,23,24).
What are the key properties of 3-methyl-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-2-carboxamide?
3-methyl-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-2-carboxamide has a molecular weight of 427.55 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 45189912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).