N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylsulfanylpropanamide

C17H18ClNO2S2 — CID 45241051

IUPACN-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylsulfanylpropanamide
SMILESCSCCC(=O)NCC1Cc2cc(-c3ccsc3)cc(Cl)c2O1
InChIInChI=1S/C17H18ClNO2S2/c1-22-4-3-16(20)19-9-14-7-13-6-12(11-2-5-23-10-11)8-15(18)17(13)21-14/h2,5-6,8,10,14H,3-4,7,9H2,1H3,(H,19,20)
InChIKeyCOFVBZKAFSYIIJ-UHFFFAOYSA-N
MW367.92 g/mol
LogP4.24
Rot. Bonds6

About N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylsulfanylpropanamide

N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylsulfanylpropanamide (PubChem CID 45241051) has the molecular formula C17H18ClNO2S2 and a molecular weight of 367.92 g/mol. Its IUPAC name is N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylsulfanylpropanamide
PubChem CID45241051
Molecular FormulaC17H18ClNO2S2
Molecular Weight367.92 g/mol
Exact Mass367.05
IUPAC NameN-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylsulfanylpropanamide
SMILESCSCCC(=O)NCC1Cc2cc(-c3ccsc3)cc(Cl)c2O1
InChIInChI=1S/C17H18ClNO2S2/c1-22-4-3-16(20)19-9-14-7-13-6-12(11-2-5-23-10-11)8-15(18)17(13)21-14/h2,5-6,8,10,14H,3-4,7,9H2,1H3,(H,19,20)
InChIKeyCOFVBZKAFSYIIJ-UHFFFAOYSA-N
XLogP4.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.92
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylsulfanylpropanamide?
The IUPAC name of N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylsulfanylpropanamide (CID 45241051) is N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylsulfanylpropanamide.
What is the SMILES notation for N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylsulfanylpropanamide?
The canonical SMILES for N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylsulfanylpropanamide is CSCCC(=O)NCC1Cc2cc(-c3ccsc3)cc(Cl)c2O1.
What is the InChIKey of N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylsulfanylpropanamide?
The InChIKey is COFVBZKAFSYIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2S2/c1-22-4-3-16(20)19-9-14-7-13-6-12(11-2-5-23-10-11)8-15(18)17(13)21-14/h2,5-6,8,10,14H,3-4,7,9H2,1H3,(H,19,20).
What are the key properties of N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylsulfanylpropanamide?
N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylsulfanylpropanamide has a molecular weight of 367.92 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylsulfanylpropanamide is sourced from PubChem (CID 45241051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).