2-chloro-N-[4-methylsulfanyl-1-[methyl(thiophen-2-ylmethyl)amino]-1-oxobutan-2-yl]benzamide

C18H21ClN2O2S2 — CID 24818031

IUPAC2-chloro-N-[4-methylsulfanyl-1-[methyl(thiophen-2-ylmethyl)amino]-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)N(C)Cc1cccs1
InChIInChI=1S/C18H21ClN2O2S2/c1-21(12-13-6-5-10-25-13)18(23)16(9-11-24-2)20-17(22)14-7-3-4-8-15(14)19/h3-8,10,16H,9,11-12H2,1-2H3,(H,20,22)
InChIKeyBXTSQTYWLZXMSL-UHFFFAOYSA-N
MW396.97 g/mol
LogP3.91
Rot. Bonds8

About 2-chloro-N-[4-methylsulfanyl-1-[methyl(thiophen-2-ylmethyl)amino]-1-oxobutan-2-yl]benzamide

2-chloro-N-[4-methylsulfanyl-1-[methyl(thiophen-2-ylmethyl)amino]-1-oxobutan-2-yl]benzamide (PubChem CID 24818031) has the molecular formula C18H21ClN2O2S2 and a molecular weight of 396.97 g/mol. Its IUPAC name is 2-chloro-N-[4-methylsulfanyl-1-[methyl(thiophen-2-ylmethyl)amino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-methylsulfanyl-1-[methyl(thiophen-2-ylmethyl)amino]-1-oxobutan-2-yl]benzamide
PubChem CID24818031
Molecular FormulaC18H21ClN2O2S2
Molecular Weight396.97 g/mol
Exact Mass396.07
IUPAC Name2-chloro-N-[4-methylsulfanyl-1-[methyl(thiophen-2-ylmethyl)amino]-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)N(C)Cc1cccs1
InChIInChI=1S/C18H21ClN2O2S2/c1-21(12-13-6-5-10-25-13)18(23)16(9-11-24-2)20-17(22)14-7-3-4-8-15(14)19/h3-8,10,16H,9,11-12H2,1-2H3,(H,20,22)
InChIKeyBXTSQTYWLZXMSL-UHFFFAOYSA-N
XLogP3.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.97
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-methylsulfanyl-1-[methyl(thiophen-2-ylmethyl)amino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[4-methylsulfanyl-1-[methyl(thiophen-2-ylmethyl)amino]-1-oxobutan-2-yl]benzamide (CID 24818031) is 2-chloro-N-[4-methylsulfanyl-1-[methyl(thiophen-2-ylmethyl)amino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-methylsulfanyl-1-[methyl(thiophen-2-ylmethyl)amino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[4-methylsulfanyl-1-[methyl(thiophen-2-ylmethyl)amino]-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1Cl)C(=O)N(C)Cc1cccs1.
What is the InChIKey of 2-chloro-N-[4-methylsulfanyl-1-[methyl(thiophen-2-ylmethyl)amino]-1-oxobutan-2-yl]benzamide?
The InChIKey is BXTSQTYWLZXMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2S2/c1-21(12-13-6-5-10-25-13)18(23)16(9-11-24-2)20-17(22)14-7-3-4-8-15(14)19/h3-8,10,16H,9,11-12H2,1-2H3,(H,20,22).
What are the key properties of 2-chloro-N-[4-methylsulfanyl-1-[methyl(thiophen-2-ylmethyl)amino]-1-oxobutan-2-yl]benzamide?
2-chloro-N-[4-methylsulfanyl-1-[methyl(thiophen-2-ylmethyl)amino]-1-oxobutan-2-yl]benzamide has a molecular weight of 396.97 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-methylsulfanyl-1-[methyl(thiophen-2-ylmethyl)amino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 24818031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).