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

C16H16N4OS2 — CID 653892

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1ccnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1
InChIInChI=1S/C16H16N4OS2/c1-10-6-7-18-16(19-10)22-9-14(21)20-15-12(8-17)11-4-2-3-5-13(11)23-15/h6-7H,2-5,9H2,1H3,(H,20,21)
InChIKeyJEZSJYMVVWXKKF-UHFFFAOYSA-N
MW344.47 g/mol
LogP3.33
Rot. Bonds4

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

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 653892) has the molecular formula C16H16N4OS2 and a molecular weight of 344.47 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide
PubChem CID653892
Molecular FormulaC16H16N4OS2
Molecular Weight344.47 g/mol
Exact Mass344.08
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1ccnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1
InChIInChI=1S/C16H16N4OS2/c1-10-6-7-18-16(19-10)22-9-14(21)20-15-12(8-17)11-4-2-3-5-13(11)23-15/h6-7H,2-5,9H2,1H3,(H,20,21)
InChIKeyJEZSJYMVVWXKKF-UHFFFAOYSA-N
XLogP3.33
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.47
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide (CID 653892) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide is Cc1ccnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is JEZSJYMVVWXKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS2/c1-10-6-7-18-16(19-10)22-9-14(21)20-15-12(8-17)11-4-2-3-5-13(11)23-15/h6-7H,2-5,9H2,1H3,(H,20,21).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 344.47 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 653892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).