N-[6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide

C18H15ClN4O3S — CID 42139414

IUPACN-[6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide
SMILESO=C(CSc1ccc(NC(=O)c2ccco2)nn1)NCc1ccccc1Cl
InChIInChI=1S/C18H15ClN4O3S/c19-13-5-2-1-4-12(13)10-20-16(24)11-27-17-8-7-15(22-23-17)21-18(25)14-6-3-9-26-14/h1-9H,10-11H2,(H,20,24)(H,21,22,25)
InChIKeyOAARRBCGHJGAOQ-UHFFFAOYSA-N
MW402.86 g/mol
LogP3.38
Rot. Bonds7

About N-[6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide

N-[6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide (PubChem CID 42139414) has the molecular formula C18H15ClN4O3S and a molecular weight of 402.86 g/mol. Its IUPAC name is N-[6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide
PubChem CID42139414
Molecular FormulaC18H15ClN4O3S
Molecular Weight402.86 g/mol
Exact Mass402.06
IUPAC NameN-[6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide
SMILESO=C(CSc1ccc(NC(=O)c2ccco2)nn1)NCc1ccccc1Cl
InChIInChI=1S/C18H15ClN4O3S/c19-13-5-2-1-4-12(13)10-20-16(24)11-27-17-8-7-15(22-23-17)21-18(25)14-6-3-9-26-14/h1-9H,10-11H2,(H,20,24)(H,21,22,25)
InChIKeyOAARRBCGHJGAOQ-UHFFFAOYSA-N
XLogP3.38
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide?
The IUPAC name of N-[6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide (CID 42139414) is N-[6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide.
What is the SMILES notation for N-[6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide?
The canonical SMILES for N-[6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide is O=C(CSc1ccc(NC(=O)c2ccco2)nn1)NCc1ccccc1Cl.
What is the InChIKey of N-[6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide?
The InChIKey is OAARRBCGHJGAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O3S/c19-13-5-2-1-4-12(13)10-20-16(24)11-27-17-8-7-15(22-23-17)21-18(25)14-6-3-9-26-14/h1-9H,10-11H2,(H,20,24)(H,21,22,25).
What are the key properties of N-[6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide?
N-[6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide has a molecular weight of 402.86 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide is sourced from PubChem (CID 42139414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).