5-[(2-chlorophenyl)methylsulfanylmethyl]-N-[2-(3,4-diethoxyphenyl)ethyl]furan-2-carboxamide

C25H28ClNO4S — CID 20968383

IUPAC5-[(2-chlorophenyl)methylsulfanylmethyl]-N-[2-(3,4-diethoxyphenyl)ethyl]furan-2-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2ccc(CSCc3ccccc3Cl)o2)cc1OCC
InChIInChI=1S/C25H28ClNO4S/c1-3-29-22-11-9-18(15-24(22)30-4-2)13-14-27-25(28)23-12-10-20(31-23)17-32-16-19-7-5-6-8-21(19)26/h5-12,15H,3-4,13-14,16-17H2,1-2H3,(H,27,28)
InChIKeyOVVJWCKOPHYWTF-UHFFFAOYSA-N
MW474.02 g/mol
LogP6.14
Rot. Bonds12

About 5-[(2-chlorophenyl)methylsulfanylmethyl]-N-[2-(3,4-diethoxyphenyl)ethyl]furan-2-carboxamide

5-[(2-chlorophenyl)methylsulfanylmethyl]-N-[2-(3,4-diethoxyphenyl)ethyl]furan-2-carboxamide (PubChem CID 20968383) has the molecular formula C25H28ClNO4S and a molecular weight of 474.02 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methylsulfanylmethyl]-N-[2-(3,4-diethoxyphenyl)ethyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methylsulfanylmethyl]-N-[2-(3,4-diethoxyphenyl)ethyl]furan-2-carboxamide
PubChem CID20968383
Molecular FormulaC25H28ClNO4S
Molecular Weight474.02 g/mol
Exact Mass473.14
IUPAC Name5-[(2-chlorophenyl)methylsulfanylmethyl]-N-[2-(3,4-diethoxyphenyl)ethyl]furan-2-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2ccc(CSCc3ccccc3Cl)o2)cc1OCC
InChIInChI=1S/C25H28ClNO4S/c1-3-29-22-11-9-18(15-24(22)30-4-2)13-14-27-25(28)23-12-10-20(31-23)17-32-16-19-7-5-6-8-21(19)26/h5-12,15H,3-4,13-14,16-17H2,1-2H3,(H,27,28)
InChIKeyOVVJWCKOPHYWTF-UHFFFAOYSA-N
XLogP6.14
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.02
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2-chlorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]-1,3,4-oxadiazole-2-carboxamide
CID 22431914
N-[(5-bromo-2-methoxyphenyl)methyl]-5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide
CID 4533618
N-benzyl-5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide
CID 5054167
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide
CID 3252059
2-chloro-N-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]benzamide
CID 9474002
N-[2-(3,4-diethoxyphenyl)ethyl]-5-piperidin-1-ylsulfonylfuran-2-carboxamide
CID 55630550
N-[3-(2-chlorophenyl)propyl]-3-(3,4-diethoxyphenyl)propanamide
CID 43908360
2-amino-N-[2-(3,4-diethoxyphenyl)ethyl]benzamide
CID 119943708
3-[(2-chlorophenyl)methylsulfanyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide
CID 4988113
2-chloro-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide
CID 43244618
1-[2-(4-chlorophenyl)ethyl]-3-[2-(3,4-diethoxyphenyl)ethyl]urea
CID 108891954
N-[2-(3,4-diethoxyphenyl)ethyl]-5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]furan-2-carboxamide
CID 20859736

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methylsulfanylmethyl]-N-[2-(3,4-diethoxyphenyl)ethyl]furan-2-carboxamide?
The IUPAC name of 5-[(2-chlorophenyl)methylsulfanylmethyl]-N-[2-(3,4-diethoxyphenyl)ethyl]furan-2-carboxamide (CID 20968383) is 5-[(2-chlorophenyl)methylsulfanylmethyl]-N-[2-(3,4-diethoxyphenyl)ethyl]furan-2-carboxamide.
What is the SMILES notation for 5-[(2-chlorophenyl)methylsulfanylmethyl]-N-[2-(3,4-diethoxyphenyl)ethyl]furan-2-carboxamide?
The canonical SMILES for 5-[(2-chlorophenyl)methylsulfanylmethyl]-N-[2-(3,4-diethoxyphenyl)ethyl]furan-2-carboxamide is CCOc1ccc(CCNC(=O)c2ccc(CSCc3ccccc3Cl)o2)cc1OCC.
What is the InChIKey of 5-[(2-chlorophenyl)methylsulfanylmethyl]-N-[2-(3,4-diethoxyphenyl)ethyl]furan-2-carboxamide?
The InChIKey is OVVJWCKOPHYWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO4S/c1-3-29-22-11-9-18(15-24(22)30-4-2)13-14-27-25(28)23-12-10-20(31-23)17-32-16-19-7-5-6-8-21(19)26/h5-12,15H,3-4,13-14,16-17H2,1-2H3,(H,27,28).
What are the key properties of 5-[(2-chlorophenyl)methylsulfanylmethyl]-N-[2-(3,4-diethoxyphenyl)ethyl]furan-2-carboxamide?
5-[(2-chlorophenyl)methylsulfanylmethyl]-N-[2-(3,4-diethoxyphenyl)ethyl]furan-2-carboxamide has a molecular weight of 474.02 g/mol, XLogP of 6.14, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methylsulfanylmethyl]-N-[2-(3,4-diethoxyphenyl)ethyl]furan-2-carboxamide is sourced from PubChem (CID 20968383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).