(1S)-N-benzyl-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide

C23H25N3O2S — CID 7136300

IUPAC(1S)-N-benzyl-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCOc1ccc(OC)c([C@H]2c3cccn3CCN2C(=S)NCc2ccccc2)c1
InChIInChI=1S/C23H25N3O2S/c1-27-18-10-11-21(28-2)19(15-18)22-20-9-6-12-25(20)13-14-26(22)23(29)24-16-17-7-4-3-5-8-17/h3-12,15,22H,13-14,16H2,1-2H3,(H,24,29)/t22-/m0/s1
InChIKeyLFTOXZAVMWNGSU-QFIPXVFZSA-N
MW407.54 g/mol
LogP3.98
Rot. Bonds5

About (1S)-N-benzyl-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide

(1S)-N-benzyl-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 7136300) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is (1S)-N-benzyl-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name(1S)-N-benzyl-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
PubChem CID7136300
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name(1S)-N-benzyl-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCOc1ccc(OC)c([C@H]2c3cccn3CCN2C(=S)NCc2ccccc2)c1
InChIInChI=1S/C23H25N3O2S/c1-27-18-10-11-21(28-2)19(15-18)22-20-9-6-12-25(20)13-14-26(22)23(29)24-16-17-7-4-3-5-8-17/h3-12,15,22H,13-14,16H2,1-2H3,(H,24,29)/t22-/m0/s1
InChIKeyLFTOXZAVMWNGSU-QFIPXVFZSA-N
XLogP3.98
TPSA38.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethoxyphenyl)-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 18580577
(1R)-N-benzyl-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 11883482
(1R)-1-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136305
(1R)-N-(2,5-dimethoxyphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136160
N-(2,5-dimethoxyphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 23904506
(1R)-1-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136356
(2S)-N-benzyl-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbothioamide
CID 9283370
N-(2,5-dimethoxyphenyl)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 3250174
(1S)-N-ethyl-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 41098530
(1S)-N-benzyl-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7387592
1-(2,5-dimethoxyphenyl)-N-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 18580576
ethyl 3-[[(1R)-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate
CID 7589817

Frequently Asked Questions

What is the IUPAC name of (1S)-N-benzyl-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The IUPAC name of (1S)-N-benzyl-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 7136300) is (1S)-N-benzyl-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.
What is the SMILES notation for (1S)-N-benzyl-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The canonical SMILES for (1S)-N-benzyl-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is COc1ccc(OC)c([C@H]2c3cccn3CCN2C(=S)NCc2ccccc2)c1.
What is the InChIKey of (1S)-N-benzyl-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The InChIKey is LFTOXZAVMWNGSU-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-27-18-10-11-21(28-2)19(15-18)22-20-9-6-12-25(20)13-14-26(22)23(29)24-16-17-7-4-3-5-8-17/h3-12,15,22H,13-14,16H2,1-2H3,(H,24,29)/t22-/m0/s1.
What are the key properties of (1S)-N-benzyl-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
(1S)-N-benzyl-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 407.54 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-benzyl-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 7136300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).