2-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine

C19H18ClN5S2 — CID 2816345

IUPAC2-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine
SMILESCc1cc(C)c2c(N)c(-c3nnc(SCc4ccc(Cl)cc4)n3C)sc2n1
InChIInChI=1S/C19H18ClN5S2/c1-10-8-11(2)22-18-14(10)15(21)16(27-18)17-23-24-19(25(17)3)26-9-12-4-6-13(20)7-5-12/h4-8H,9,21H2,1-3H3
InChIKeyXQORHTCYFZNITQ-UHFFFAOYSA-N
MW415.98 g/mol
LogP5.24
Rot. Bonds4

About 2-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine

2-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine (PubChem CID 2816345) has the molecular formula C19H18ClN5S2 and a molecular weight of 415.98 g/mol. Its IUPAC name is 2-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine
PubChem CID2816345
Molecular FormulaC19H18ClN5S2
Molecular Weight415.98 g/mol
Exact Mass415.07
IUPAC Name2-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine
SMILESCc1cc(C)c2c(N)c(-c3nnc(SCc4ccc(Cl)cc4)n3C)sc2n1
InChIInChI=1S/C19H18ClN5S2/c1-10-8-11(2)22-18-14(10)15(21)16(27-18)17-23-24-19(25(17)3)26-9-12-4-6-13(20)7-5-12/h4-8H,9,21H2,1-3H3
InChIKeyXQORHTCYFZNITQ-UHFFFAOYSA-N
XLogP5.24
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.98
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine (CID 2816345) is 2-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine is Cc1cc(C)c2c(N)c(-c3nnc(SCc4ccc(Cl)cc4)n3C)sc2n1.
What is the InChIKey of 2-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine?
The InChIKey is XQORHTCYFZNITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5S2/c1-10-8-11(2)22-18-14(10)15(21)16(27-18)17-23-24-19(25(17)3)26-9-12-4-6-13(20)7-5-12/h4-8H,9,21H2,1-3H3.
What are the key properties of 2-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine?
2-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine has a molecular weight of 415.98 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 2816345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).