N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-ylacetamide

C20H29N3O2S — CID 3163206

IUPACN-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-ylacetamide
SMILESCCC(C)(C)C1CCc2c(sc(NC(=O)CN3CCOCC3)c2C#N)C1
InChIInChI=1S/C20H29N3O2S/c1-4-20(2,3)14-5-6-15-16(12-21)19(26-17(15)11-14)22-18(24)13-23-7-9-25-10-8-23/h14H,4-11,13H2,1-3H3,(H,22,24)
InChIKeyWOFNWSYQGGEDJA-UHFFFAOYSA-N
MW375.54 g/mol
LogP3.43
Rot. Bonds5

About N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-ylacetamide

N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-ylacetamide (PubChem CID 3163206) has the molecular formula C20H29N3O2S and a molecular weight of 375.54 g/mol. Its IUPAC name is N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-ylacetamide
PubChem CID3163206
Molecular FormulaC20H29N3O2S
Molecular Weight375.54 g/mol
Exact Mass375.20
IUPAC NameN-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-ylacetamide
SMILESCCC(C)(C)C1CCc2c(sc(NC(=O)CN3CCOCC3)c2C#N)C1
InChIInChI=1S/C20H29N3O2S/c1-4-20(2,3)14-5-6-15-16(12-21)19(26-17(15)11-14)22-18(24)13-23-7-9-25-10-8-23/h14H,4-11,13H2,1-3H3,(H,22,24)
InChIKeyWOFNWSYQGGEDJA-UHFFFAOYSA-N
XLogP3.43
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-ylacetamide?
The IUPAC name of N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-ylacetamide (CID 3163206) is N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-ylacetamide.
What is the SMILES notation for N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-ylacetamide?
The canonical SMILES for N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-ylacetamide is CCC(C)(C)C1CCc2c(sc(NC(=O)CN3CCOCC3)c2C#N)C1.
What is the InChIKey of N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-ylacetamide?
The InChIKey is WOFNWSYQGGEDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2S/c1-4-20(2,3)14-5-6-15-16(12-21)19(26-17(15)11-14)22-18(24)13-23-7-9-25-10-8-23/h14H,4-11,13H2,1-3H3,(H,22,24).
What are the key properties of N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-ylacetamide?
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-ylacetamide has a molecular weight of 375.54 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 3163206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).