[5-[[cyclopropyl-[(2,3-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol

C26H27NO4S2 — CID 46017597

IUPAC[5-[[cyclopropyl-[(2,3-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol
SMILESCOc1cccc(CN(Cc2ccc(C(O)(c3cccs3)c3cccs3)o2)C2CC2)c1OC
InChIInChI=1S/C26H27NO4S2/c1-29-21-7-3-6-18(25(21)30-2)16-27(19-10-11-19)17-20-12-13-22(31-20)26(28,23-8-4-14-32-23)24-9-5-15-33-24/h3-9,12-15,19,28H,10-11,16-17H2,1-2H3
InChIKeyDOXULCDCUZGGBP-UHFFFAOYSA-N
MW481.64 g/mol
LogP5.87
Rot. Bonds10

About [5-[[cyclopropyl-[(2,3-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol

[5-[[cyclopropyl-[(2,3-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol (PubChem CID 46017597) has the molecular formula C26H27NO4S2 and a molecular weight of 481.64 g/mol. Its IUPAC name is [5-[[cyclopropyl-[(2,3-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol.

Molecular Properties

Compound Name[5-[[cyclopropyl-[(2,3-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol
PubChem CID46017597
Molecular FormulaC26H27NO4S2
Molecular Weight481.64 g/mol
Exact Mass481.14
IUPAC Name[5-[[cyclopropyl-[(2,3-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol
SMILESCOc1cccc(CN(Cc2ccc(C(O)(c3cccs3)c3cccs3)o2)C2CC2)c1OC
InChIInChI=1S/C26H27NO4S2/c1-29-21-7-3-6-18(25(21)30-2)16-27(19-10-11-19)17-20-12-13-22(31-20)26(28,23-8-4-14-32-23)24-9-5-15-33-24/h3-9,12-15,19,28H,10-11,16-17H2,1-2H3
InChIKeyDOXULCDCUZGGBP-UHFFFAOYSA-N
XLogP5.87
TPSA55.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [5-[[cyclopropyl-[(2,3-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-[[(2-fluorophenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-dithiophen-2-ylmethanol
CID 46017550
[5-[[(5-methylfuran-2-yl)methyl-(2-methylpropyl)amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol
CID 46017624
[5-[[(3-fluorophenyl)methyl-(3-methoxypropyl)amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol
CID 46017728
4-[5-[[(2,3-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]methyl]furan-2-yl]heptan-4-ol
CID 46017576
[5-[[cyclopropyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]-bis(3-fluorophenyl)methanol
CID 46017671
methyl 5-[[cyclopropyl-[(2-methoxyphenyl)methyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 78899184
2-[5-[[cyclopropyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]propan-2-ol
CID 42839343
3-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-4-methoxybenzaldehyde
CID 62029913
2-amino-N-cyclopropyl-6-methoxy-N-(thiophen-2-ylmethyl)benzamide
CID 81393720
2-[(2,3-dimethoxyphenyl)methyl-methylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 8709155
1-(2-cyclohexylethyl)-2,3-dimethoxybenzene
CID 140989777
N-[(2,3-dimethoxyphenyl)methyl]-N-ethylethanamine
CID 4658188

Frequently Asked Questions

What is the IUPAC name of [5-[[cyclopropyl-[(2,3-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol?
The IUPAC name of [5-[[cyclopropyl-[(2,3-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol (CID 46017597) is [5-[[cyclopropyl-[(2,3-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol.
What is the SMILES notation for [5-[[cyclopropyl-[(2,3-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol?
The canonical SMILES for [5-[[cyclopropyl-[(2,3-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol is COc1cccc(CN(Cc2ccc(C(O)(c3cccs3)c3cccs3)o2)C2CC2)c1OC.
What is the InChIKey of [5-[[cyclopropyl-[(2,3-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol?
The InChIKey is DOXULCDCUZGGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4S2/c1-29-21-7-3-6-18(25(21)30-2)16-27(19-10-11-19)17-20-12-13-22(31-20)26(28,23-8-4-14-32-23)24-9-5-15-33-24/h3-9,12-15,19,28H,10-11,16-17H2,1-2H3.
What are the key properties of [5-[[cyclopropyl-[(2,3-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol?
[5-[[cyclopropyl-[(2,3-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol has a molecular weight of 481.64 g/mol, XLogP of 5.87, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[cyclopropyl-[(2,3-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol is sourced from PubChem (CID 46017597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).