N-(4-pyrimidin-2-yloxyphenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

C23H17N3O2S — CID 55825894

IUPACN-(4-pyrimidin-2-yloxyphenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ncccn2)cc1)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C23H17N3O2S/c27-22(20-14-16-7-6-15-4-1-2-5-19(15)21(16)29-20)26-17-8-10-18(11-9-17)28-23-24-12-3-13-25-23/h1-5,8-14H,6-7H2,(H,26,27)
InChIKeyNJFHGKQMOPYVRQ-UHFFFAOYSA-N
MW399.48 g/mol
LogP5.35
Rot. Bonds4

About N-(4-pyrimidin-2-yloxyphenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

N-(4-pyrimidin-2-yloxyphenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (PubChem CID 55825894) has the molecular formula C23H17N3O2S and a molecular weight of 399.48 g/mol. Its IUPAC name is N-(4-pyrimidin-2-yloxyphenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.

Molecular Properties

Compound NameN-(4-pyrimidin-2-yloxyphenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
PubChem CID55825894
Molecular FormulaC23H17N3O2S
Molecular Weight399.48 g/mol
Exact Mass399.10
IUPAC NameN-(4-pyrimidin-2-yloxyphenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ncccn2)cc1)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C23H17N3O2S/c27-22(20-14-16-7-6-15-4-1-2-5-19(15)21(16)29-20)26-17-8-10-18(11-9-17)28-23-24-12-3-13-25-23/h1-5,8-14H,6-7H2,(H,26,27)
InChIKeyNJFHGKQMOPYVRQ-UHFFFAOYSA-N
XLogP5.35
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.48
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(4-pyrimidin-2-yloxyphenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-acetamidophenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 8701361
N-(3-hydroxy-2-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 18109304
N-(4-imidazol-1-ylphenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 37189410
N-[4-(pyrrolidine-1-carbonyl)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 46533370
N-(6-pyrazol-1-yl-3-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 55560720
N-(4-pyrimidin-2-yloxyphenyl)thiophene-2-carboxamide
CID 51173208
N-(4-methyl-2-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 35027260
N-(4-ethoxyphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 7947543
N-(4-fluorophenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 7947383
N-[4-[(4-pyrimidin-2-yloxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 55833588
N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 1490444
4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
CID 2826309

Frequently Asked Questions

What is the IUPAC name of N-(4-pyrimidin-2-yloxyphenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The IUPAC name of N-(4-pyrimidin-2-yloxyphenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (CID 55825894) is N-(4-pyrimidin-2-yloxyphenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.
What is the SMILES notation for N-(4-pyrimidin-2-yloxyphenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The canonical SMILES for N-(4-pyrimidin-2-yloxyphenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is O=C(Nc1ccc(Oc2ncccn2)cc1)c1cc2c(s1)-c1ccccc1CC2.
What is the InChIKey of N-(4-pyrimidin-2-yloxyphenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The InChIKey is NJFHGKQMOPYVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O2S/c27-22(20-14-16-7-6-15-4-1-2-5-19(15)21(16)29-20)26-17-8-10-18(11-9-17)28-23-24-12-3-13-25-23/h1-5,8-14H,6-7H2,(H,26,27).
What are the key properties of N-(4-pyrimidin-2-yloxyphenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
N-(4-pyrimidin-2-yloxyphenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide has a molecular weight of 399.48 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-pyrimidin-2-yloxyphenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is sourced from PubChem (CID 55825894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).