N-[5-[(2-bromo-6-fluorophenyl)methylamino]-4-methylthiophen-2-yl]sulfanyl-6-fluoropyridin-2-amine

C17H14BrF2N3S2 — CID 146430510

IUPACN-[5-[(2-bromo-6-fluorophenyl)methylamino]-4-methylthiophen-2-yl]sulfanyl-6-fluoropyridin-2-amine
SMILESCc1cc(SNc2cccc(F)n2)sc1NCc1c(F)cccc1Br
InChIInChI=1S/C17H14BrF2N3S2/c1-10-8-16(25-23-15-7-3-6-14(20)22-15)24-17(10)21-9-11-12(18)4-2-5-13(11)19/h2-8,21H,9H2,1H3,(H,22,23)
InChIKeyTYOLSGWNDLMSJI-UHFFFAOYSA-N
MW442.35 g/mol
LogP6.22
Rot. Bonds6

About N-[5-[(2-bromo-6-fluorophenyl)methylamino]-4-methylthiophen-2-yl]sulfanyl-6-fluoropyridin-2-amine

N-[5-[(2-bromo-6-fluorophenyl)methylamino]-4-methylthiophen-2-yl]sulfanyl-6-fluoropyridin-2-amine (PubChem CID 146430510) has the molecular formula C17H14BrF2N3S2 and a molecular weight of 442.35 g/mol. Its IUPAC name is N-[5-[(2-bromo-6-fluorophenyl)methylamino]-4-methylthiophen-2-yl]sulfanyl-6-fluoropyridin-2-amine.

Molecular Properties

Compound NameN-[5-[(2-bromo-6-fluorophenyl)methylamino]-4-methylthiophen-2-yl]sulfanyl-6-fluoropyridin-2-amine
PubChem CID146430510
Molecular FormulaC17H14BrF2N3S2
Molecular Weight442.35 g/mol
Exact Mass440.98
IUPAC NameN-[5-[(2-bromo-6-fluorophenyl)methylamino]-4-methylthiophen-2-yl]sulfanyl-6-fluoropyridin-2-amine
SMILESCc1cc(SNc2cccc(F)n2)sc1NCc1c(F)cccc1Br
InChIInChI=1S/C17H14BrF2N3S2/c1-10-8-16(25-23-15-7-3-6-14(20)22-15)24-17(10)21-9-11-12(18)4-2-5-13(11)19/h2-8,21H,9H2,1H3,(H,22,23)
InChIKeyTYOLSGWNDLMSJI-UHFFFAOYSA-N
XLogP6.22
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.35
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-bromo-6-fluorophenyl)methylamino]-4-methylthiophen-2-yl]sulfanyl-6-fluoropyridin-2-amine?
The IUPAC name of N-[5-[(2-bromo-6-fluorophenyl)methylamino]-4-methylthiophen-2-yl]sulfanyl-6-fluoropyridin-2-amine (CID 146430510) is N-[5-[(2-bromo-6-fluorophenyl)methylamino]-4-methylthiophen-2-yl]sulfanyl-6-fluoropyridin-2-amine.
What is the SMILES notation for N-[5-[(2-bromo-6-fluorophenyl)methylamino]-4-methylthiophen-2-yl]sulfanyl-6-fluoropyridin-2-amine?
The canonical SMILES for N-[5-[(2-bromo-6-fluorophenyl)methylamino]-4-methylthiophen-2-yl]sulfanyl-6-fluoropyridin-2-amine is Cc1cc(SNc2cccc(F)n2)sc1NCc1c(F)cccc1Br.
What is the InChIKey of N-[5-[(2-bromo-6-fluorophenyl)methylamino]-4-methylthiophen-2-yl]sulfanyl-6-fluoropyridin-2-amine?
The InChIKey is TYOLSGWNDLMSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF2N3S2/c1-10-8-16(25-23-15-7-3-6-14(20)22-15)24-17(10)21-9-11-12(18)4-2-5-13(11)19/h2-8,21H,9H2,1H3,(H,22,23).
What are the key properties of N-[5-[(2-bromo-6-fluorophenyl)methylamino]-4-methylthiophen-2-yl]sulfanyl-6-fluoropyridin-2-amine?
N-[5-[(2-bromo-6-fluorophenyl)methylamino]-4-methylthiophen-2-yl]sulfanyl-6-fluoropyridin-2-amine has a molecular weight of 442.35 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-bromo-6-fluorophenyl)methylamino]-4-methylthiophen-2-yl]sulfanyl-6-fluoropyridin-2-amine is sourced from PubChem (CID 146430510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).