N-[(3-nitrophenyl)methyl]-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C20H18N6O2S — CID 18460336

IUPACN-[(3-nitrophenyl)methyl]-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESO=[N+]([O-])c1cccc(CNc2nc(-n3cccn3)nc3sc4c(c23)CCCC4)c1
InChIInChI=1S/C20H18N6O2S/c27-26(28)14-6-3-5-13(11-14)12-21-18-17-15-7-1-2-8-16(15)29-19(17)24-20(23-18)25-10-4-9-22-25/h3-6,9-11H,1-2,7-8,12H2,(H,21,23,24)
InChIKeyZVRJQBUFYRGDGV-UHFFFAOYSA-N
MW406.47 g/mol
LogP4.28
Rot. Bonds5

About N-[(3-nitrophenyl)methyl]-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

N-[(3-nitrophenyl)methyl]-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 18460336) has the molecular formula C20H18N6O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methyl]-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methyl]-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID18460336
Molecular FormulaC20H18N6O2S
Molecular Weight406.47 g/mol
Exact Mass406.12
IUPAC NameN-[(3-nitrophenyl)methyl]-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESO=[N+]([O-])c1cccc(CNc2nc(-n3cccn3)nc3sc4c(c23)CCCC4)c1
InChIInChI=1S/C20H18N6O2S/c27-26(28)14-6-3-5-13(11-14)12-21-18-17-15-7-1-2-8-16(15)29-19(17)24-20(23-18)25-10-4-9-22-25/h3-6,9-11H,1-2,7-8,12H2,(H,21,23,24)
InChIKeyZVRJQBUFYRGDGV-UHFFFAOYSA-N
XLogP4.28
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-[(3-nitrophenyl)methyl]-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(3-nitrophenyl)methyl]-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 18460336) is N-[(3-nitrophenyl)methyl]-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(3-nitrophenyl)methyl]-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(3-nitrophenyl)methyl]-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is O=[N+]([O-])c1cccc(CNc2nc(-n3cccn3)nc3sc4c(c23)CCCC4)c1.
What is the InChIKey of N-[(3-nitrophenyl)methyl]-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is ZVRJQBUFYRGDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2S/c27-26(28)14-6-3-5-13(11-14)12-21-18-17-15-7-1-2-8-16(15)29-19(17)24-20(23-18)25-10-4-9-22-25/h3-6,9-11H,1-2,7-8,12H2,(H,21,23,24).
What are the key properties of N-[(3-nitrophenyl)methyl]-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-[(3-nitrophenyl)methyl]-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 406.47 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)methyl]-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18460336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).