N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide

C20H24N4OS2 — CID 2947714

IUPACN-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1ccnc(SCC(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)n1
InChIInChI=1S/C20H24N4OS2/c1-12-7-8-22-19(23-12)26-11-17(25)24-18-15(10-21)14-6-5-13(20(2,3)4)9-16(14)27-18/h7-8,13H,5-6,9,11H2,1-4H3,(H,24,25)
InChIKeyLSQKOLOWXRQQMK-UHFFFAOYSA-N
MW400.57 g/mol
LogP4.60
Rot. Bonds4

About N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 2947714) has the molecular formula C20H24N4OS2 and a molecular weight of 400.57 g/mol. Its IUPAC name is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide
PubChem CID2947714
Molecular FormulaC20H24N4OS2
Molecular Weight400.57 g/mol
Exact Mass400.14
IUPAC NameN-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1ccnc(SCC(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)n1
InChIInChI=1S/C20H24N4OS2/c1-12-7-8-22-19(23-12)26-11-17(25)24-18-15(10-21)14-6-5-13(20(2,3)4)9-16(14)27-18/h7-8,13H,5-6,9,11H2,1-4H3,(H,24,25)
InChIKeyLSQKOLOWXRQQMK-UHFFFAOYSA-N
XLogP4.60
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide (CID 2947714) is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide is Cc1ccnc(SCC(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)n1.
What is the InChIKey of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is LSQKOLOWXRQQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4OS2/c1-12-7-8-22-19(23-12)26-11-17(25)24-18-15(10-21)14-6-5-13(20(2,3)4)9-16(14)27-18/h7-8,13H,5-6,9,11H2,1-4H3,(H,24,25).
What are the key properties of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide?
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 400.57 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 2947714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).