5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]thiophene-2-carboxamide;hydrochloride

C18H21ClN2O4S — CID 120944955

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]thiophene-2-carboxamide;hydrochloride

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]thiophene-2-carboxamide;hydrochloride (PubChem CID 120944955) has the molecular formula C18H21ClN2O4S and a molecular weight of 396.90 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]thiophene-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]thiophene-2-carboxamide;hydrochloride
• PubChem CID: 120944955
• Molecular Formula: C18H21ClN2O4S
• Molecular Weight: 396.90 g/mol
• Exact Mass: 396.09
• IUPAC Name: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]thiophene-2-carboxamide;hydrochloride
• SMILES: Cl.O=C(NCC1CNCC1O)c1ccc(-c2ccc3c(c2)OCCO3)s1
• InChI: InChI=1S/C18H20N2O4S.ClH/c21-13-10-19-8-12(13)9-20-18(22)17-4-3-16(25-17)11-1-2-14-15(7-11)24-6-5-23-14;/h1-4,7,12-13,19,21H,5-6,8-10H2,(H,20,22);1H
• InChIKey: GPNOMITZQMOIEC-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 79.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.90
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]thiophene-2-carboxamide;hydrochloride?

The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]thiophene-2-carboxamide;hydrochloride (CID 120944955) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]thiophene-2-carboxamide;hydrochloride.

What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]thiophene-2-carboxamide;hydrochloride?

The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]thiophene-2-carboxamide;hydrochloride is Cl.O=C(NCC1CNCC1O)c1ccc(-c2ccc3c(c2)OCCO3)s1.

What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]thiophene-2-carboxamide;hydrochloride?

The InChIKey is GPNOMITZQMOIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S.ClH/c21-13-10-19-8-12(13)9-20-18(22)17-4-3-16(25-17)11-1-2-14-15(7-11)24-6-5-23-14;/h1-4,7,12-13,19,21H,5-6,8-10H2,(H,20,22);1H.

What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]thiophene-2-carboxamide;hydrochloride?

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]thiophene-2-carboxamide;hydrochloride has a molecular weight of 396.90 g/mol, XLogP of 1.92, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]thiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 120944955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).