3-[[(2S)-1-(2,6-dimethylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide

C23H28N4O2S — CID 95830461

IUPAC3-[[(2S)-1-(2,6-dimethylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
SMILESCOCCNC(=O)c1sc2ccccc2c1C[C@@H]1CCCN1c1cc(C)nc(C)n1
InChIInChI=1S/C23H28N4O2S/c1-15-13-21(26-16(2)25-15)27-11-6-7-17(27)14-19-18-8-4-5-9-20(18)30-22(19)23(28)24-10-12-29-3/h4-5,8-9,13,17H,6-7,10-12,14H2,1-3H3,(H,24,28)/t17-/m0/s1
InChIKeyVTNQINXGMXENGJ-KRWDZBQOSA-N
MW424.57 g/mol
LogP3.90
Rot. Bonds7

About 3-[[(2S)-1-(2,6-dimethylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide

3-[[(2S)-1-(2,6-dimethylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide (PubChem CID 95830461) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 3-[[(2S)-1-(2,6-dimethylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[[(2S)-1-(2,6-dimethylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
PubChem CID95830461
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name3-[[(2S)-1-(2,6-dimethylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
SMILESCOCCNC(=O)c1sc2ccccc2c1C[C@@H]1CCCN1c1cc(C)nc(C)n1
InChIInChI=1S/C23H28N4O2S/c1-15-13-21(26-16(2)25-15)27-11-6-7-17(27)14-19-18-8-4-5-9-20(18)30-22(19)23(28)24-10-12-29-3/h4-5,8-9,13,17H,6-7,10-12,14H2,1-3H3,(H,24,28)/t17-/m0/s1
InChIKeyVTNQINXGMXENGJ-KRWDZBQOSA-N
XLogP3.90
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-(2,6-dimethylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[[(2S)-1-(2,6-dimethylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide (CID 95830461) is 3-[[(2S)-1-(2,6-dimethylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[[(2S)-1-(2,6-dimethylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[[(2S)-1-(2,6-dimethylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide is COCCNC(=O)c1sc2ccccc2c1C[C@@H]1CCCN1c1cc(C)nc(C)n1.
What is the InChIKey of 3-[[(2S)-1-(2,6-dimethylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is VTNQINXGMXENGJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-15-13-21(26-16(2)25-15)27-11-6-7-17(27)14-19-18-8-4-5-9-20(18)30-22(19)23(28)24-10-12-29-3/h4-5,8-9,13,17H,6-7,10-12,14H2,1-3H3,(H,24,28)/t17-/m0/s1.
What are the key properties of 3-[[(2S)-1-(2,6-dimethylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide?
3-[[(2S)-1-(2,6-dimethylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 424.57 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-(2,6-dimethylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 95830461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).