N-(2-chlorophenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide

C23H24ClN3O3S — CID 4054507

IUPACN-(2-chlorophenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCOc1cc(C2c3cccn3CCN2C(=S)Nc2ccccc2Cl)cc(OC)c1OC
InChIInChI=1S/C23H24ClN3O3S/c1-28-19-13-15(14-20(29-2)22(19)30-3)21-18-9-6-10-26(18)11-12-27(21)23(31)25-17-8-5-4-7-16(17)24/h4-10,13-14,21H,11-12H2,1-3H3,(H,25,31)
InChIKeyXDEPXFPEHIGABL-UHFFFAOYSA-N
MW457.98 g/mol
LogP4.97
Rot. Bonds5

About N-(2-chlorophenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide

N-(2-chlorophenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 4054507) has the molecular formula C23H24ClN3O3S and a molecular weight of 457.98 g/mol. Its IUPAC name is N-(2-chlorophenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
PubChem CID4054507
Molecular FormulaC23H24ClN3O3S
Molecular Weight457.98 g/mol
Exact Mass457.12
IUPAC NameN-(2-chlorophenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCOc1cc(C2c3cccn3CCN2C(=S)Nc2ccccc2Cl)cc(OC)c1OC
InChIInChI=1S/C23H24ClN3O3S/c1-28-19-13-15(14-20(29-2)22(19)30-3)21-18-9-6-10-26(18)11-12-27(21)23(31)25-17-8-5-4-7-16(17)24/h4-10,13-14,21H,11-12H2,1-3H3,(H,25,31)
InChIKeyXDEPXFPEHIGABL-UHFFFAOYSA-N
XLogP4.97
TPSA47.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.98
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The IUPAC name of N-(2-chlorophenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 4054507) is N-(2-chlorophenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.
What is the SMILES notation for N-(2-chlorophenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The canonical SMILES for N-(2-chlorophenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is COc1cc(C2c3cccn3CCN2C(=S)Nc2ccccc2Cl)cc(OC)c1OC.
What is the InChIKey of N-(2-chlorophenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The InChIKey is XDEPXFPEHIGABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3S/c1-28-19-13-15(14-20(29-2)22(19)30-3)21-18-9-6-10-26(18)11-12-27(21)23(31)25-17-8-5-4-7-16(17)24/h4-10,13-14,21H,11-12H2,1-3H3,(H,25,31).
What are the key properties of N-(2-chlorophenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
N-(2-chlorophenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 457.98 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 4054507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).