3-chloro-4-ethoxy-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide

C22H21ClN2O5S — CID 28688107

IUPAC3-chloro-4-ethoxy-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)c(OC)c2)cc1Cl
InChIInChI=1S/C22H21ClN2O5S/c1-3-29-19-8-4-13(10-17(19)23)21(27)25-22(31)24-14-5-7-16(20(11-14)28-2)18-9-6-15(12-26)30-18/h4-11,26H,3,12H2,1-2H3,(H2,24,25,27,31)
InChIKeyALOHDXUDXIKQKO-UHFFFAOYSA-N
MW460.94 g/mol
LogP4.63
Rot. Bonds7

About 3-chloro-4-ethoxy-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide

3-chloro-4-ethoxy-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide (PubChem CID 28688107) has the molecular formula C22H21ClN2O5S and a molecular weight of 460.94 g/mol. Its IUPAC name is 3-chloro-4-ethoxy-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-ethoxy-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide
PubChem CID28688107
Molecular FormulaC22H21ClN2O5S
Molecular Weight460.94 g/mol
Exact Mass460.09
IUPAC Name3-chloro-4-ethoxy-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)c(OC)c2)cc1Cl
InChIInChI=1S/C22H21ClN2O5S/c1-3-29-19-8-4-13(10-17(19)23)21(27)25-22(31)24-14-5-7-16(20(11-14)28-2)18-9-6-15(12-26)30-18/h4-11,26H,3,12H2,1-2H3,(H2,24,25,27,31)
InChIKeyALOHDXUDXIKQKO-UHFFFAOYSA-N
XLogP4.63
TPSA92.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 28688490
N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 28688517
N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-4-methylbenzamide
CID 28686922
N-[[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-ethoxybenzamide
CID 28687938
5-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2-methoxybenzamide
CID 28687745
3-bromo-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-ethoxybenzamide
CID 28673589
4-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]benzamide
CID 28687236
3,5-dichloro-N-[[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 28688129
N-[(4-acetamidophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 1338767
N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]benzamide
CID 28686845
3-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]benzamide
CID 28687116
N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2,4-dimethoxybenzamide
CID 17098464

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-ethoxy-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide?
The IUPAC name of 3-chloro-4-ethoxy-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide (CID 28688107) is 3-chloro-4-ethoxy-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-chloro-4-ethoxy-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-chloro-4-ethoxy-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide is CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)c(OC)c2)cc1Cl.
What is the InChIKey of 3-chloro-4-ethoxy-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide?
The InChIKey is ALOHDXUDXIKQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5S/c1-3-29-19-8-4-13(10-17(19)23)21(27)25-22(31)24-14-5-7-16(20(11-14)28-2)18-9-6-15(12-26)30-18/h4-11,26H,3,12H2,1-2H3,(H2,24,25,27,31).
What are the key properties of 3-chloro-4-ethoxy-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide?
3-chloro-4-ethoxy-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide has a molecular weight of 460.94 g/mol, XLogP of 4.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-ethoxy-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide is sourced from PubChem (CID 28688107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).