N-(2-hydroxyethyl)-3-[(3R)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide

C23H28N4O2S — CID 95812587

About N-(2-hydroxyethyl)-3-[(3R)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide

N-(2-hydroxyethyl)-3-[(3R)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide (PubChem CID 95812587) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-3-[(3R)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-hydroxyethyl)-3-[(3R)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
• PubChem CID: 95812587
• Molecular Formula: C23H28N4O2S
• Molecular Weight: 424.57 g/mol
• Exact Mass: 424.19
• IUPAC Name: N-(2-hydroxyethyl)-3-[(3R)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
• SMILES: CC(C)c1ncc(CN2CC[C@H](c3c(C(=O)NCCO)sc4ccccc34)C2)cn1
• InChI: InChI=1S/C23H28N4O2S/c1-15(2)22-25-11-16(12-26-22)13-27-9-7-17(14-27)20-18-5-3-4-6-19(18)30-21(20)23(29)24-8-10-28/h3-6,11-12,15,17,28H,7-10,13-14H2,1-2H3,(H,24,29)/t17-/m0/s1
• InChIKey: RNSSOWJLRSKNLS-KRWDZBQOSA-N
• XLogP: 3.53
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.57
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-3-[(3R)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?

The IUPAC name of N-(2-hydroxyethyl)-3-[(3R)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide (CID 95812587) is N-(2-hydroxyethyl)-3-[(3R)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-(2-hydroxyethyl)-3-[(3R)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-(2-hydroxyethyl)-3-[(3R)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide is CC(C)c1ncc(CN2CC[C@H](c3c(C(=O)NCCO)sc4ccccc34)C2)cn1.

What is the InChIKey of N-(2-hydroxyethyl)-3-[(3R)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?

The InChIKey is RNSSOWJLRSKNLS-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-15(2)22-25-11-16(12-26-22)13-27-9-7-17(14-27)20-18-5-3-4-6-19(18)30-21(20)23(29)24-8-10-28/h3-6,11-12,15,17,28H,7-10,13-14H2,1-2H3,(H,24,29)/t17-/m0/s1.

What are the key properties of N-(2-hydroxyethyl)-3-[(3R)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?

N-(2-hydroxyethyl)-3-[(3R)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 424.57 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxyethyl)-3-[(3R)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 95812587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).