3-[(2R)-4-[(2-ethylpyrimidin-5-yl)methyl]morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide

C23H28N4O2S — CID 92619375

IUPAC3-[(2R)-4-[(2-ethylpyrimidin-5-yl)methyl]morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
SMILESCCc1ncc(CN2CCO[C@H](c3c(C(=O)NC(C)C)sc4ccccc34)C2)cn1
InChIInChI=1S/C23H28N4O2S/c1-4-20-24-11-16(12-25-20)13-27-9-10-29-18(14-27)21-17-7-5-6-8-19(17)30-22(21)23(28)26-15(2)3/h5-8,11-12,15,18H,4,9-10,13-14H2,1-3H3,(H,26,28)/t18-/m0/s1
InChIKeyIBLBUJSFRRKYCT-SFHVURJKSA-N
MW424.57 g/mol
LogP3.97
Rot. Bonds6

About 3-[(2R)-4-[(2-ethylpyrimidin-5-yl)methyl]morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide

3-[(2R)-4-[(2-ethylpyrimidin-5-yl)methyl]morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide (PubChem CID 92619375) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 3-[(2R)-4-[(2-ethylpyrimidin-5-yl)methyl]morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(2R)-4-[(2-ethylpyrimidin-5-yl)methyl]morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
PubChem CID92619375
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name3-[(2R)-4-[(2-ethylpyrimidin-5-yl)methyl]morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
SMILESCCc1ncc(CN2CCO[C@H](c3c(C(=O)NC(C)C)sc4ccccc34)C2)cn1
InChIInChI=1S/C23H28N4O2S/c1-4-20-24-11-16(12-25-20)13-27-9-10-29-18(14-27)21-17-7-5-6-8-19(17)30-22(21)23(28)26-15(2)3/h5-8,11-12,15,18H,4,9-10,13-14H2,1-3H3,(H,26,28)/t18-/m0/s1
InChIKeyIBLBUJSFRRKYCT-SFHVURJKSA-N
XLogP3.97
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-4-[(2-ethylpyrimidin-5-yl)methyl]morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[(2R)-4-[(2-ethylpyrimidin-5-yl)methyl]morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide (CID 92619375) is 3-[(2R)-4-[(2-ethylpyrimidin-5-yl)methyl]morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[(2R)-4-[(2-ethylpyrimidin-5-yl)methyl]morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[(2R)-4-[(2-ethylpyrimidin-5-yl)methyl]morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide is CCc1ncc(CN2CCO[C@H](c3c(C(=O)NC(C)C)sc4ccccc34)C2)cn1.
What is the InChIKey of 3-[(2R)-4-[(2-ethylpyrimidin-5-yl)methyl]morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide?
The InChIKey is IBLBUJSFRRKYCT-SFHVURJKSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-4-20-24-11-16(12-25-20)13-27-9-10-29-18(14-27)21-17-7-5-6-8-19(17)30-22(21)23(28)26-15(2)3/h5-8,11-12,15,18H,4,9-10,13-14H2,1-3H3,(H,26,28)/t18-/m0/s1.
What are the key properties of 3-[(2R)-4-[(2-ethylpyrimidin-5-yl)methyl]morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide?
3-[(2R)-4-[(2-ethylpyrimidin-5-yl)methyl]morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide has a molecular weight of 424.57 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-4-[(2-ethylpyrimidin-5-yl)methyl]morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 92619375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).