2-(4-chloro-3-methylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

C19H19ClN2O2S — CID 2790258

IUPAC2-(4-chloro-3-methylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
SMILESCc1cc(OCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)ccc1Cl
InChIInChI=1S/C19H19ClN2O2S/c1-11-3-5-14-15(9-21)19(25-17(14)7-11)22-18(23)10-24-13-4-6-16(20)12(2)8-13/h4,6,8,11H,3,5,7,10H2,1-2H3,(H,22,23)
InChIKeyPOLYHOZBMWHCQQ-UHFFFAOYSA-N
MW374.89 g/mol
LogP4.72
Rot. Bonds4

About 2-(4-chloro-3-methylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

2-(4-chloro-3-methylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (PubChem CID 2790258) has the molecular formula C19H19ClN2O2S and a molecular weight of 374.89 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
PubChem CID2790258
Molecular FormulaC19H19ClN2O2S
Molecular Weight374.89 g/mol
Exact Mass374.09
IUPAC Name2-(4-chloro-3-methylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
SMILESCc1cc(OCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)ccc1Cl
InChIInChI=1S/C19H19ClN2O2S/c1-11-3-5-14-15(9-21)19(25-17(14)7-11)22-18(23)10-24-13-4-6-16(20)12(2)8-13/h4,6,8,11H,3,5,7,10H2,1-2H3,(H,22,23)
InChIKeyPOLYHOZBMWHCQQ-UHFFFAOYSA-N
XLogP4.72
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (CID 2790258) is 2-(4-chloro-3-methylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is Cc1cc(OCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The InChIKey is POLYHOZBMWHCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O2S/c1-11-3-5-14-15(9-21)19(25-17(14)7-11)22-18(23)10-24-13-4-6-16(20)12(2)8-13/h4,6,8,11H,3,5,7,10H2,1-2H3,(H,22,23).
What are the key properties of 2-(4-chloro-3-methylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
2-(4-chloro-3-methylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide has a molecular weight of 374.89 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is sourced from PubChem (CID 2790258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).