N-[(3-hydroxycyclobutyl)-(6-methoxy-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

C20H24N2O3S — CID 91760613

About N-[(3-hydroxycyclobutyl)-(6-methoxy-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

N-[(3-hydroxycyclobutyl)-(6-methoxy-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide (PubChem CID 91760613) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is N-[(3-hydroxycyclobutyl)-(6-methoxy-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide.

Molecular Properties

• Compound Name: N-[(3-hydroxycyclobutyl)-(6-methoxy-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• PubChem CID: 91760613
• Molecular Formula: C20H24N2O3S
• Molecular Weight: 372.49 g/mol
• Exact Mass: 372.15
• IUPAC Name: N-[(3-hydroxycyclobutyl)-(6-methoxy-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• SMILES: COc1ccc(C(NC(=O)c2scc3c2CCCC3)C2CC(O)C2)cn1
• InChI: InChI=1S/C20H24N2O3S/c1-25-17-7-6-12(10-21-17)18(14-8-15(23)9-14)22-20(24)19-16-5-3-2-4-13(16)11-26-19/h6-7,10-11,14-15,18,23H,2-5,8-9H2,1H3,(H,22,24)
• InChIKey: PXZDTURQTRGVCY-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 71.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.49
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxycyclobutyl)-(6-methoxy-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?

The IUPAC name of N-[(3-hydroxycyclobutyl)-(6-methoxy-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide (CID 91760613) is N-[(3-hydroxycyclobutyl)-(6-methoxy-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide.

What is the SMILES notation for N-[(3-hydroxycyclobutyl)-(6-methoxy-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?

The canonical SMILES for N-[(3-hydroxycyclobutyl)-(6-methoxy-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide is COc1ccc(C(NC(=O)c2scc3c2CCCC3)C2CC(O)C2)cn1.

What is the InChIKey of N-[(3-hydroxycyclobutyl)-(6-methoxy-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?

The InChIKey is PXZDTURQTRGVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-25-17-7-6-12(10-21-17)18(14-8-15(23)9-14)22-20(24)19-16-5-3-2-4-13(16)11-26-19/h6-7,10-11,14-15,18,23H,2-5,8-9H2,1H3,(H,22,24).

What are the key properties of N-[(3-hydroxycyclobutyl)-(6-methoxy-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?

N-[(3-hydroxycyclobutyl)-(6-methoxy-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide has a molecular weight of 372.49 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-hydroxycyclobutyl)-(6-methoxy-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide is sourced from PubChem (CID 91760613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).