2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide

C17H20ClNO3S2 — CID 51333903

IUPAC2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)C(C)SCc2ccc(Cl)s2)cc1OC
InChIInChI=1S/C17H20ClNO3S2/c1-11(23-10-13-5-7-16(18)24-13)17(20)19-9-12-4-6-14(21-2)15(8-12)22-3/h4-8,11H,9-10H2,1-3H3,(H,19,20)
InChIKeyCECDFJGHQNSQJJ-UHFFFAOYSA-N
MW385.94 g/mol
LogP4.36
Rot. Bonds8

About 2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide

2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide (PubChem CID 51333903) has the molecular formula C17H20ClNO3S2 and a molecular weight of 385.94 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
PubChem CID51333903
Molecular FormulaC17H20ClNO3S2
Molecular Weight385.94 g/mol
Exact Mass385.06
IUPAC Name2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)C(C)SCc2ccc(Cl)s2)cc1OC
InChIInChI=1S/C17H20ClNO3S2/c1-11(23-10-13-5-7-16(18)24-13)17(20)19-9-12-4-6-14(21-2)15(8-12)22-3/h4-8,11H,9-10H2,1-3H3,(H,19,20)
InChIKeyCECDFJGHQNSQJJ-UHFFFAOYSA-N
XLogP4.36
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-chlorothiophen-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 110767682
2-benzylsulfanyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide
CID 132656144
2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 17435752
2-benzylsulfanyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]propanamide
CID 51087014
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
CID 8735148
(2R)-2-benzylsulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 2279420
2-(5-chlorothiophen-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine
CID 103617197
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylpropanamide
CID 94025525
(2R)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 8883807
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 51233925
N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]propanamide
CID 46643233
2-[1-(2,6-difluorophenyl)ethylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 55915151

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
The IUPAC name of 2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide (CID 51333903) is 2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide.
What is the SMILES notation for 2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
The canonical SMILES for 2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)C(C)SCc2ccc(Cl)s2)cc1OC.
What is the InChIKey of 2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
The InChIKey is CECDFJGHQNSQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO3S2/c1-11(23-10-13-5-7-16(18)24-13)17(20)19-9-12-4-6-14(21-2)15(8-12)22-3/h4-8,11H,9-10H2,1-3H3,(H,19,20).
What are the key properties of 2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide has a molecular weight of 385.94 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide is sourced from PubChem (CID 51333903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).