3,4-diethoxy-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzamide

C21H23NO4S2 — CID 90583545

IUPAC3,4-diethoxy-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzamide
SMILESCCOc1ccc(C(=O)NCc2ccc(C(O)c3cccs3)s2)cc1OCC
InChIInChI=1S/C21H23NO4S2/c1-3-25-16-9-7-14(12-17(16)26-4-2)21(24)22-13-15-8-10-19(28-15)20(23)18-6-5-11-27-18/h5-12,20,23H,3-4,13H2,1-2H3,(H,22,24)
InChIKeyJJTNYHLSMJYASR-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.62
Rot. Bonds9

About 3,4-diethoxy-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzamide

3,4-diethoxy-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzamide (PubChem CID 90583545) has the molecular formula C21H23NO4S2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 3,4-diethoxy-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3,4-diethoxy-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzamide
PubChem CID90583545
Molecular FormulaC21H23NO4S2
Molecular Weight417.55 g/mol
Exact Mass417.11
IUPAC Name3,4-diethoxy-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzamide
SMILESCCOc1ccc(C(=O)NCc2ccc(C(O)c3cccs3)s2)cc1OCC
InChIInChI=1S/C21H23NO4S2/c1-3-25-16-9-7-14(12-17(16)26-4-2)21(24)22-13-15-8-10-19(28-15)20(23)18-6-5-11-27-18/h5-12,20,23H,3-4,13H2,1-2H3,(H,22,24)
InChIKeyJJTNYHLSMJYASR-UHFFFAOYSA-N
XLogP4.62
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-ethoxy-4-methoxy-N-(thiophen-2-ylmethyl)benzamide
CID 39045573
N-[[5-[(S)-hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-4-(trifluoromethoxy)benzamide
CID 97106530
N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]furan-3-carboxamide
CID 71804666
N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-3,4-dimethoxybenzamide
CID 86264191
N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-2,4,6-trimethylbenzamide
CID 90583475
N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-3,4-dimethoxybenzamide
CID 121133783
5-chloro-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]thiophene-2-carboxamide
CID 71804635
3,4-diethoxy-N-[2-[(5-ethylthiophen-2-yl)methylamino]-2-oxoethyl]benzamide
CID 46466415
2,4-dichloro-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzamide
CID 90583522
N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-2-phenoxyacetamide
CID 90583461
N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-2-(4-methylphenoxy)acetamide
CID 90583483
1-benzyl-3-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]urea
CID 90583773

Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxy-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzamide?
The IUPAC name of 3,4-diethoxy-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzamide (CID 90583545) is 3,4-diethoxy-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzamide.
What is the SMILES notation for 3,4-diethoxy-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzamide?
The canonical SMILES for 3,4-diethoxy-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzamide is CCOc1ccc(C(=O)NCc2ccc(C(O)c3cccs3)s2)cc1OCC.
What is the InChIKey of 3,4-diethoxy-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzamide?
The InChIKey is JJTNYHLSMJYASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S2/c1-3-25-16-9-7-14(12-17(16)26-4-2)21(24)22-13-15-8-10-19(28-15)20(23)18-6-5-11-27-18/h5-12,20,23H,3-4,13H2,1-2H3,(H,22,24).
What are the key properties of 3,4-diethoxy-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzamide?
3,4-diethoxy-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzamide has a molecular weight of 417.55 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxy-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 90583545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).