N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C14H15N5OS2 — CID 2815964

IUPACN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCC1CCc2c(sc(NC(=O)CSc3ncn[nH]3)c2C#N)C1
InChIInChI=1S/C14H15N5OS2/c1-8-2-3-9-10(5-15)13(22-11(9)4-8)18-12(20)6-21-14-16-7-17-19-14/h7-8H,2-4,6H2,1H3,(H,18,20)(H,16,17,19)
InChIKeyPDJOHLRFTROLDZ-UHFFFAOYSA-N
MW333.44 g/mol
LogP2.59
Rot. Bonds4

About N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 2815964) has the molecular formula C14H15N5OS2 and a molecular weight of 333.44 g/mol. Its IUPAC name is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID2815964
Molecular FormulaC14H15N5OS2
Molecular Weight333.44 g/mol
Exact Mass333.07
IUPAC NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCC1CCc2c(sc(NC(=O)CSc3ncn[nH]3)c2C#N)C1
InChIInChI=1S/C14H15N5OS2/c1-8-2-3-9-10(5-15)13(22-11(9)4-8)18-12(20)6-21-14-16-7-17-19-14/h7-8H,2-4,6H2,1H3,(H,18,20)(H,16,17,19)
InChIKeyPDJOHLRFTROLDZ-UHFFFAOYSA-N
XLogP2.59
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.59
H-Bond Donors ≤ 52
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-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 2815964) is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is CC1CCc2c(sc(NC(=O)CSc3ncn[nH]3)c2C#N)C1.
What is the InChIKey of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is PDJOHLRFTROLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5OS2/c1-8-2-3-9-10(5-15)13(22-11(9)4-8)18-12(20)6-21-14-16-7-17-19-14/h7-8H,2-4,6H2,1H3,(H,18,20)(H,16,17,19).
What are the key properties of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 333.44 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 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-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 2815964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).