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

C21H19ClN2O5S — CID 28687745

IUPAC5-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(-c2ccc(CO)o2)c(OC)c1
InChIInChI=1S/C21H19ClN2O5S/c1-27-17-7-3-12(22)9-16(17)20(26)24-21(30)23-13-4-6-15(19(10-13)28-2)18-8-5-14(11-25)29-18/h3-10,25H,11H2,1-2H3,(H2,23,24,26,30)
InChIKeySQPIMXPBZKAULB-UHFFFAOYSA-N
MW446.91 g/mol
LogP4.24
Rot. Bonds6

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

5-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2-methoxybenzamide (PubChem CID 28687745) has the molecular formula C21H19ClN2O5S and a molecular weight of 446.91 g/mol. Its IUPAC name is 5-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2-methoxybenzamide
PubChem CID28687745
Molecular FormulaC21H19ClN2O5S
Molecular Weight446.91 g/mol
Exact Mass446.07
IUPAC Name5-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(-c2ccc(CO)o2)c(OC)c1
InChIInChI=1S/C21H19ClN2O5S/c1-27-17-7-3-12(22)9-16(17)20(26)24-21(30)23-13-4-6-15(19(10-13)28-2)18-8-5-14(11-25)29-18/h3-10,25H,11H2,1-2H3,(H2,23,24,26,30)
InChIKeySQPIMXPBZKAULB-UHFFFAOYSA-N
XLogP4.24
TPSA92.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 54.24
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-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2,4-dimethoxybenzamide
CID 17098464
N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-4-methylbenzamide
CID 28686922
2-bromo-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide
CID 28687069
N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 28688517
3-chloro-4-ethoxy-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide
CID 28688107
3-chloro-N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]benzamide
CID 28667496
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]-4-methylpentanamide
CID 28686777
2-fluoro-N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]benzamide
CID 28667056
N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]naphthalene-1-carboxamide
CID 28687458
N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]benzamide
CID 28686845
4-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]carbamothioyl]benzamide
CID 28687213

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2-methoxybenzamide?
The IUPAC name of 5-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2-methoxybenzamide (CID 28687745) is 5-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2-methoxybenzamide.
What is the SMILES notation for 5-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2-methoxybenzamide?
The canonical SMILES for 5-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2-methoxybenzamide is COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(-c2ccc(CO)o2)c(OC)c1.
What is the InChIKey of 5-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2-methoxybenzamide?
The InChIKey is SQPIMXPBZKAULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O5S/c1-27-17-7-3-12(22)9-16(17)20(26)24-21(30)23-13-4-6-15(19(10-13)28-2)18-8-5-14(11-25)29-18/h3-10,25H,11H2,1-2H3,(H2,23,24,26,30).
What are the key properties of 5-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2-methoxybenzamide?
5-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2-methoxybenzamide has a molecular weight of 446.91 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 28687745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).