N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide

C18H21N3O2S — CID 127696924

IUPACN-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide
SMILESCc1nn(C)c(=O)c(C(=O)NCC2SCCc3ccccc32)c1C
InChIInChI=1S/C18H21N3O2S/c1-11-12(2)20-21(3)18(23)16(11)17(22)19-10-15-14-7-5-4-6-13(14)8-9-24-15/h4-7,15H,8-10H2,1-3H3,(H,19,22)
InChIKeyKKSWILBLPUCEEG-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.16
Rot. Bonds3

About N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide

N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide (PubChem CID 127696924) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide
PubChem CID127696924
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC NameN-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide
SMILESCc1nn(C)c(=O)c(C(=O)NCC2SCCc3ccccc32)c1C
InChIInChI=1S/C18H21N3O2S/c1-11-12(2)20-21(3)18(23)16(11)17(22)19-10-15-14-7-5-4-6-13(14)8-9-24-15/h4-7,15H,8-10H2,1-3H3,(H,19,22)
InChIKeyKKSWILBLPUCEEG-UHFFFAOYSA-N
XLogP2.16
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide?
The IUPAC name of N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide (CID 127696924) is N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide?
The canonical SMILES for N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide is Cc1nn(C)c(=O)c(C(=O)NCC2SCCc3ccccc32)c1C.
What is the InChIKey of N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide?
The InChIKey is KKSWILBLPUCEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-11-12(2)20-21(3)18(23)16(11)17(22)19-10-15-14-7-5-4-6-13(14)8-9-24-15/h4-7,15H,8-10H2,1-3H3,(H,19,22).
What are the key properties of N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide?
N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide has a molecular weight of 343.45 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 127696924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).