2-[1-(7-chloro-3-ethylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine

C16H14ClF3N4S2 — CID 18799868

IUPAC2-[1-(7-chloro-3-ethylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCCc1csc2c(Cl)nc(C(C)Sc3nc(N)cc(C(F)(F)F)n3)cc12
InChIInChI=1S/C16H14ClF3N4S2/c1-3-8-6-25-13-9(8)4-10(22-14(13)17)7(2)26-15-23-11(16(18,19)20)5-12(21)24-15/h4-7H,3H2,1-2H3,(H2,21,23,24)
InChIKeyTYMARVPZTXGDMR-UHFFFAOYSA-N
MW418.90 g/mol
LogP5.76
Rot. Bonds4

About 2-[1-(7-chloro-3-ethylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine

2-[1-(7-chloro-3-ethylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 18799868) has the molecular formula C16H14ClF3N4S2 and a molecular weight of 418.90 g/mol. Its IUPAC name is 2-[1-(7-chloro-3-ethylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-(7-chloro-3-ethylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID18799868
Molecular FormulaC16H14ClF3N4S2
Molecular Weight418.90 g/mol
Exact Mass418.03
IUPAC Name2-[1-(7-chloro-3-ethylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCCc1csc2c(Cl)nc(C(C)Sc3nc(N)cc(C(F)(F)F)n3)cc12
InChIInChI=1S/C16H14ClF3N4S2/c1-3-8-6-25-13-9(8)4-10(22-14(13)17)7(2)26-15-23-11(16(18,19)20)5-12(21)24-15/h4-7H,3H2,1-2H3,(H2,21,23,24)
InChIKeyTYMARVPZTXGDMR-UHFFFAOYSA-N
XLogP5.76
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.90
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(7-chloro-3-ethylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 2-[1-(7-chloro-3-ethylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine (CID 18799868) is 2-[1-(7-chloro-3-ethylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-[1-(7-chloro-3-ethylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 2-[1-(7-chloro-3-ethylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine is CCc1csc2c(Cl)nc(C(C)Sc3nc(N)cc(C(F)(F)F)n3)cc12.
What is the InChIKey of 2-[1-(7-chloro-3-ethylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is TYMARVPZTXGDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N4S2/c1-3-8-6-25-13-9(8)4-10(22-14(13)17)7(2)26-15-23-11(16(18,19)20)5-12(21)24-15/h4-7H,3H2,1-2H3,(H2,21,23,24).
What are the key properties of 2-[1-(7-chloro-3-ethylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine?
2-[1-(7-chloro-3-ethylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 418.90 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(7-chloro-3-ethylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 18799868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).