N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-6-oxo-1-propylpyridazine-3-carboxamide

C13H19N3O4S — CID 94014684

IUPACN-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-6-oxo-1-propylpyridazine-3-carboxamide
SMILESCCCn1nc(C(=O)N[C@@]2(C)CCS(=O)(=O)C2)ccc1=O
InChIInChI=1S/C13H19N3O4S/c1-3-7-16-11(17)5-4-10(15-16)12(18)14-13(2)6-8-21(19,20)9-13/h4-5H,3,6-9H2,1-2H3,(H,14,18)/t13-/m0/s1
InChIKeyMQZWPZBQACEGIY-ZDUSSCGKSA-N
MW313.38 g/mol
LogP-0.04
Rot. Bonds4

About N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-6-oxo-1-propylpyridazine-3-carboxamide

N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-6-oxo-1-propylpyridazine-3-carboxamide (PubChem CID 94014684) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-6-oxo-1-propylpyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-6-oxo-1-propylpyridazine-3-carboxamide
PubChem CID94014684
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC NameN-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-6-oxo-1-propylpyridazine-3-carboxamide
SMILESCCCn1nc(C(=O)N[C@@]2(C)CCS(=O)(=O)C2)ccc1=O
InChIInChI=1S/C13H19N3O4S/c1-3-7-16-11(17)5-4-10(15-16)12(18)14-13(2)6-8-21(19,20)9-13/h4-5H,3,6-9H2,1-2H3,(H,14,18)/t13-/m0/s1
InChIKeyMQZWPZBQACEGIY-ZDUSSCGKSA-N
XLogP-0.04
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-6-oxo-1-propylpyridazine-3-carboxamide?
The IUPAC name of N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-6-oxo-1-propylpyridazine-3-carboxamide (CID 94014684) is N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-6-oxo-1-propylpyridazine-3-carboxamide.
What is the SMILES notation for N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-6-oxo-1-propylpyridazine-3-carboxamide?
The canonical SMILES for N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-6-oxo-1-propylpyridazine-3-carboxamide is CCCn1nc(C(=O)N[C@@]2(C)CCS(=O)(=O)C2)ccc1=O.
What is the InChIKey of N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-6-oxo-1-propylpyridazine-3-carboxamide?
The InChIKey is MQZWPZBQACEGIY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-3-7-16-11(17)5-4-10(15-16)12(18)14-13(2)6-8-21(19,20)9-13/h4-5H,3,6-9H2,1-2H3,(H,14,18)/t13-/m0/s1.
What are the key properties of N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-6-oxo-1-propylpyridazine-3-carboxamide?
N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-6-oxo-1-propylpyridazine-3-carboxamide has a molecular weight of 313.38 g/mol, XLogP of -0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-6-oxo-1-propylpyridazine-3-carboxamide is sourced from PubChem (CID 94014684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).