3-ethoxy-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-phenylthiophene-2-carboxamide;hydrochloride

C18H23ClN2O3S — CID 120945121

IUPAC3-ethoxy-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-phenylthiophene-2-carboxamide;hydrochloride
SMILESCCOc1cc(-c2ccccc2)sc1C(=O)NCC1CNCC1O.Cl
InChIInChI=1S/C18H22N2O3S.ClH/c1-2-23-15-8-16(12-6-4-3-5-7-12)24-17(15)18(22)20-10-13-9-19-11-14(13)21;/h3-8,13-14,19,21H,2,9-11H2,1H3,(H,20,22);1H
InChIKeyCKONAIAGSQVNCO-UHFFFAOYSA-N
MW382.91 g/mol
LogP2.55
Rot. Bonds6

About 3-ethoxy-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-phenylthiophene-2-carboxamide;hydrochloride

3-ethoxy-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-phenylthiophene-2-carboxamide;hydrochloride (PubChem CID 120945121) has the molecular formula C18H23ClN2O3S and a molecular weight of 382.91 g/mol. Its IUPAC name is 3-ethoxy-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-phenylthiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-ethoxy-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-phenylthiophene-2-carboxamide;hydrochloride
PubChem CID120945121
Molecular FormulaC18H23ClN2O3S
Molecular Weight382.91 g/mol
Exact Mass382.11
IUPAC Name3-ethoxy-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-phenylthiophene-2-carboxamide;hydrochloride
SMILESCCOc1cc(-c2ccccc2)sc1C(=O)NCC1CNCC1O.Cl
InChIInChI=1S/C18H22N2O3S.ClH/c1-2-23-15-8-16(12-6-4-3-5-7-12)24-17(15)18(22)20-10-13-9-19-11-14(13)21;/h3-8,13-14,19,21H,2,9-11H2,1H3,(H,20,22);1H
InChIKeyCKONAIAGSQVNCO-UHFFFAOYSA-N
XLogP2.55
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.91
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-phenylthiophene-2-carboxamide;hydrochloride?
The IUPAC name of 3-ethoxy-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-phenylthiophene-2-carboxamide;hydrochloride (CID 120945121) is 3-ethoxy-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-phenylthiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for 3-ethoxy-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-phenylthiophene-2-carboxamide;hydrochloride?
The canonical SMILES for 3-ethoxy-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-phenylthiophene-2-carboxamide;hydrochloride is CCOc1cc(-c2ccccc2)sc1C(=O)NCC1CNCC1O.Cl.
What is the InChIKey of 3-ethoxy-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-phenylthiophene-2-carboxamide;hydrochloride?
The InChIKey is CKONAIAGSQVNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S.ClH/c1-2-23-15-8-16(12-6-4-3-5-7-12)24-17(15)18(22)20-10-13-9-19-11-14(13)21;/h3-8,13-14,19,21H,2,9-11H2,1H3,(H,20,22);1H.
What are the key properties of 3-ethoxy-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-phenylthiophene-2-carboxamide;hydrochloride?
3-ethoxy-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-phenylthiophene-2-carboxamide;hydrochloride has a molecular weight of 382.91 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-phenylthiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 120945121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).