N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide

C18H20N4OS2 — CID 3165302

IUPACN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc(C)nc(SCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)n1
InChIInChI=1S/C18H20N4OS2/c1-10-4-5-13-14(8-19)17(25-15(13)6-10)22-16(23)9-24-18-20-11(2)7-12(3)21-18/h7,10H,4-6,9H2,1-3H3,(H,22,23)
InChIKeyKGHJEBZTSROLKA-UHFFFAOYSA-N
MW372.52 g/mol
LogP3.88
Rot. Bonds4

About N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 3165302) has the molecular formula C18H20N4OS2 and a molecular weight of 372.52 g/mol. Its IUPAC name is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
PubChem CID3165302
Molecular FormulaC18H20N4OS2
Molecular Weight372.52 g/mol
Exact Mass372.11
IUPAC NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc(C)nc(SCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)n1
InChIInChI=1S/C18H20N4OS2/c1-10-4-5-13-14(8-19)17(25-15(13)6-10)22-16(23)9-24-18-20-11(2)7-12(3)21-18/h7,10H,4-6,9H2,1-3H3,(H,22,23)
InChIKeyKGHJEBZTSROLKA-UHFFFAOYSA-N
XLogP3.88
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (CID 3165302) is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is Cc1cc(C)nc(SCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)n1.
What is the InChIKey of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is KGHJEBZTSROLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS2/c1-10-4-5-13-14(8-19)17(25-15(13)6-10)22-16(23)9-24-18-20-11(2)7-12(3)21-18/h7,10H,4-6,9H2,1-3H3,(H,22,23).
What are the key properties of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 372.52 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 3165302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).