[4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-3-[[6-(2-oxo-3H-pyrrol-1-yl)pyridazin-3-yl]carbamoyl]thiophen-2-yl] carbamate

C23H21N7O6S — CID 175076531

IUPAC[4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-3-[[6-(2-oxo-3H-pyrrol-1-yl)pyridazin-3-yl]carbamoyl]thiophen-2-yl] carbamate
SMILESCN(C)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc(OC(N)=O)c1C(=O)Nc1ccc(N2C=CCC2=O)nn1
InChIInChI=1S/C23H21N7O6S/c1-28(2)12-15-19(21(32)25-16-9-10-17(27-26-16)29-11-3-4-18(29)31)22(36-23(24)33)37-20(15)13-5-7-14(8-6-13)30(34)35/h3,5-11H,4,12H2,1-2H3,(H2,24,33)(H,25,26,32)
InChIKeyHVCZVHWNSQQFHG-UHFFFAOYSA-N
MW523.53 g/mol
LogP3.14
Rot. Bonds8

About [4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-3-[[6-(2-oxo-3H-pyrrol-1-yl)pyridazin-3-yl]carbamoyl]thiophen-2-yl] carbamate

[4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-3-[[6-(2-oxo-3H-pyrrol-1-yl)pyridazin-3-yl]carbamoyl]thiophen-2-yl] carbamate (PubChem CID 175076531) has the molecular formula C23H21N7O6S and a molecular weight of 523.53 g/mol. Its IUPAC name is [4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-3-[[6-(2-oxo-3H-pyrrol-1-yl)pyridazin-3-yl]carbamoyl]thiophen-2-yl] carbamate.

Molecular Properties

Compound Name[4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-3-[[6-(2-oxo-3H-pyrrol-1-yl)pyridazin-3-yl]carbamoyl]thiophen-2-yl] carbamate
PubChem CID175076531
Molecular FormulaC23H21N7O6S
Molecular Weight523.53 g/mol
Exact Mass523.13
IUPAC Name[4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-3-[[6-(2-oxo-3H-pyrrol-1-yl)pyridazin-3-yl]carbamoyl]thiophen-2-yl] carbamate
SMILESCN(C)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc(OC(N)=O)c1C(=O)Nc1ccc(N2C=CCC2=O)nn1
InChIInChI=1S/C23H21N7O6S/c1-28(2)12-15-19(21(32)25-16-9-10-17(27-26-16)29-11-3-4-18(29)31)22(36-23(24)33)37-20(15)13-5-7-14(8-6-13)30(34)35/h3,5-11H,4,12H2,1-2H3,(H2,24,33)(H,25,26,32)
InChIKeyHVCZVHWNSQQFHG-UHFFFAOYSA-N
XLogP3.14
TPSA173.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.53
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-3-[[6-(2-oxo-3H-pyrrol-1-yl)pyridazin-3-yl]carbamoyl]thiophen-2-yl] carbamate?
The IUPAC name of [4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-3-[[6-(2-oxo-3H-pyrrol-1-yl)pyridazin-3-yl]carbamoyl]thiophen-2-yl] carbamate (CID 175076531) is [4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-3-[[6-(2-oxo-3H-pyrrol-1-yl)pyridazin-3-yl]carbamoyl]thiophen-2-yl] carbamate.
What is the SMILES notation for [4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-3-[[6-(2-oxo-3H-pyrrol-1-yl)pyridazin-3-yl]carbamoyl]thiophen-2-yl] carbamate?
The canonical SMILES for [4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-3-[[6-(2-oxo-3H-pyrrol-1-yl)pyridazin-3-yl]carbamoyl]thiophen-2-yl] carbamate is CN(C)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc(OC(N)=O)c1C(=O)Nc1ccc(N2C=CCC2=O)nn1.
What is the InChIKey of [4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-3-[[6-(2-oxo-3H-pyrrol-1-yl)pyridazin-3-yl]carbamoyl]thiophen-2-yl] carbamate?
The InChIKey is HVCZVHWNSQQFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O6S/c1-28(2)12-15-19(21(32)25-16-9-10-17(27-26-16)29-11-3-4-18(29)31)22(36-23(24)33)37-20(15)13-5-7-14(8-6-13)30(34)35/h3,5-11H,4,12H2,1-2H3,(H2,24,33)(H,25,26,32).
What are the key properties of [4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-3-[[6-(2-oxo-3H-pyrrol-1-yl)pyridazin-3-yl]carbamoyl]thiophen-2-yl] carbamate?
[4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-3-[[6-(2-oxo-3H-pyrrol-1-yl)pyridazin-3-yl]carbamoyl]thiophen-2-yl] carbamate has a molecular weight of 523.53 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-3-[[6-(2-oxo-3H-pyrrol-1-yl)pyridazin-3-yl]carbamoyl]thiophen-2-yl] carbamate is sourced from PubChem (CID 175076531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).