N-[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)pyrrolidin-3-yl]-1-methylpyrrole-2-sulfonamide

C18H22N6O3S2 — CID 122691534

IUPACN-[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)pyrrolidin-3-yl]-1-methylpyrrole-2-sulfonamide
SMILESCc1nnc2sc(C(=O)N3CCC(NS(=O)(=O)c4cccn4C)C3)c(N)c2c1C
InChIInChI=1S/C18H22N6O3S2/c1-10-11(2)20-21-17-14(10)15(19)16(28-17)18(25)24-8-6-12(9-24)22-29(26,27)13-5-4-7-23(13)3/h4-5,7,12,22H,6,8-9,19H2,1-3H3
InChIKeyJERUCUXGDLFEBJ-UHFFFAOYSA-N
MW434.55 g/mol
LogP1.42
Rot. Bonds4

About N-[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)pyrrolidin-3-yl]-1-methylpyrrole-2-sulfonamide

N-[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)pyrrolidin-3-yl]-1-methylpyrrole-2-sulfonamide (PubChem CID 122691534) has the molecular formula C18H22N6O3S2 and a molecular weight of 434.55 g/mol. Its IUPAC name is N-[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)pyrrolidin-3-yl]-1-methylpyrrole-2-sulfonamide.

Molecular Properties

Compound NameN-[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)pyrrolidin-3-yl]-1-methylpyrrole-2-sulfonamide
PubChem CID122691534
Molecular FormulaC18H22N6O3S2
Molecular Weight434.55 g/mol
Exact Mass434.12
IUPAC NameN-[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)pyrrolidin-3-yl]-1-methylpyrrole-2-sulfonamide
SMILESCc1nnc2sc(C(=O)N3CCC(NS(=O)(=O)c4cccn4C)C3)c(N)c2c1C
InChIInChI=1S/C18H22N6O3S2/c1-10-11(2)20-21-17-14(10)15(19)16(28-17)18(25)24-8-6-12(9-24)22-29(26,27)13-5-4-7-23(13)3/h4-5,7,12,22H,6,8-9,19H2,1-3H3
InChIKeyJERUCUXGDLFEBJ-UHFFFAOYSA-N
XLogP1.42
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.55
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)pyrrolidin-3-yl]-1-methylpyrrole-2-sulfonamide?
The IUPAC name of N-[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)pyrrolidin-3-yl]-1-methylpyrrole-2-sulfonamide (CID 122691534) is N-[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)pyrrolidin-3-yl]-1-methylpyrrole-2-sulfonamide.
What is the SMILES notation for N-[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)pyrrolidin-3-yl]-1-methylpyrrole-2-sulfonamide?
The canonical SMILES for N-[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)pyrrolidin-3-yl]-1-methylpyrrole-2-sulfonamide is Cc1nnc2sc(C(=O)N3CCC(NS(=O)(=O)c4cccn4C)C3)c(N)c2c1C.
What is the InChIKey of N-[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)pyrrolidin-3-yl]-1-methylpyrrole-2-sulfonamide?
The InChIKey is JERUCUXGDLFEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3S2/c1-10-11(2)20-21-17-14(10)15(19)16(28-17)18(25)24-8-6-12(9-24)22-29(26,27)13-5-4-7-23(13)3/h4-5,7,12,22H,6,8-9,19H2,1-3H3.
What are the key properties of N-[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)pyrrolidin-3-yl]-1-methylpyrrole-2-sulfonamide?
N-[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)pyrrolidin-3-yl]-1-methylpyrrole-2-sulfonamide has a molecular weight of 434.55 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)pyrrolidin-3-yl]-1-methylpyrrole-2-sulfonamide is sourced from PubChem (CID 122691534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).