N-(4-chlorophenyl)-2-[[4-methyl-5-(3-methylsulfanyl-6,7-dihydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H19ClN4OS3 — CID 2820834

IUPACN-(4-chlorophenyl)-2-[[4-methyl-5-(3-methylsulfanyl-6,7-dihydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCSc1sc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2C)c2c1C=CCC2
InChIInChI=1S/C20H19ClN4OS3/c1-25-18(17-14-5-3-4-6-15(14)19(27-2)29-17)23-24-20(25)28-11-16(26)22-13-9-7-12(21)8-10-13/h4,6-10H,3,5,11H2,1-2H3,(H,22,26)
InChIKeyQPPVRPIBKTVDHD-UHFFFAOYSA-N
MW463.05 g/mol
LogP5.61
Rot. Bonds6

About N-(4-chlorophenyl)-2-[[4-methyl-5-(3-methylsulfanyl-6,7-dihydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-chlorophenyl)-2-[[4-methyl-5-(3-methylsulfanyl-6,7-dihydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2820834) has the molecular formula C20H19ClN4OS3 and a molecular weight of 463.05 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[[4-methyl-5-(3-methylsulfanyl-6,7-dihydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[[4-methyl-5-(3-methylsulfanyl-6,7-dihydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2820834
Molecular FormulaC20H19ClN4OS3
Molecular Weight463.05 g/mol
Exact Mass462.04
IUPAC NameN-(4-chlorophenyl)-2-[[4-methyl-5-(3-methylsulfanyl-6,7-dihydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCSc1sc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2C)c2c1C=CCC2
InChIInChI=1S/C20H19ClN4OS3/c1-25-18(17-14-5-3-4-6-15(14)19(27-2)29-17)23-24-20(25)28-11-16(26)22-13-9-7-12(21)8-10-13/h4,6-10H,3,5,11H2,1-2H3,(H,22,26)
InChIKeyQPPVRPIBKTVDHD-UHFFFAOYSA-N
XLogP5.61
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.05
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[[4-methyl-5-(3-methylsulfanyl-6,7-dihydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[[4-methyl-5-(3-methylsulfanyl-6,7-dihydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2820834) is N-(4-chlorophenyl)-2-[[4-methyl-5-(3-methylsulfanyl-6,7-dihydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[[4-methyl-5-(3-methylsulfanyl-6,7-dihydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[[4-methyl-5-(3-methylsulfanyl-6,7-dihydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CSc1sc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2C)c2c1C=CCC2.
What is the InChIKey of N-(4-chlorophenyl)-2-[[4-methyl-5-(3-methylsulfanyl-6,7-dihydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QPPVRPIBKTVDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4OS3/c1-25-18(17-14-5-3-4-6-15(14)19(27-2)29-17)23-24-20(25)28-11-16(26)22-13-9-7-12(21)8-10-13/h4,6-10H,3,5,11H2,1-2H3,(H,22,26).
What are the key properties of N-(4-chlorophenyl)-2-[[4-methyl-5-(3-methylsulfanyl-6,7-dihydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-chlorophenyl)-2-[[4-methyl-5-(3-methylsulfanyl-6,7-dihydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 463.05 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[[4-methyl-5-(3-methylsulfanyl-6,7-dihydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2820834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).