3-methoxy-2-[2-[1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]-1-benzothiophene-6-carboximidamide

C24H27N3O2S — CID 21251594

IUPAC3-methoxy-2-[2-[1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]-1-benzothiophene-6-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(OC)c(CCC3CCCN3C(=O)Cc3ccccc3)sc2c1
InChIInChI=1S/C24H27N3O2S/c1-29-23-19-11-9-17(24(25)26)15-21(19)30-20(23)12-10-18-8-5-13-27(18)22(28)14-16-6-3-2-4-7-16/h2-4,6-7,9,11,15,18H,5,8,10,12-14H2,1H3,(H3,25,26)
InChIKeyYZBHUFZNEMKHOO-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.36
Rot. Bonds7

About 3-methoxy-2-[2-[1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]-1-benzothiophene-6-carboximidamide

3-methoxy-2-[2-[1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]-1-benzothiophene-6-carboximidamide (PubChem CID 21251594) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is 3-methoxy-2-[2-[1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]-1-benzothiophene-6-carboximidamide.

Molecular Properties

Compound Name3-methoxy-2-[2-[1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]-1-benzothiophene-6-carboximidamide
PubChem CID21251594
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name3-methoxy-2-[2-[1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]-1-benzothiophene-6-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(OC)c(CCC3CCCN3C(=O)Cc3ccccc3)sc2c1
InChIInChI=1S/C24H27N3O2S/c1-29-23-19-11-9-17(24(25)26)15-21(19)30-20(23)12-10-18-8-5-13-27(18)22(28)14-16-6-3-2-4-7-16/h2-4,6-7,9,11,15,18H,5,8,10,12-14H2,1H3,(H3,25,26)
InChIKeyYZBHUFZNEMKHOO-UHFFFAOYSA-N
XLogP4.36
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[2-[1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]-1-benzothiophene-6-carboximidamide?
The IUPAC name of 3-methoxy-2-[2-[1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]-1-benzothiophene-6-carboximidamide (CID 21251594) is 3-methoxy-2-[2-[1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]-1-benzothiophene-6-carboximidamide.
What is the SMILES notation for 3-methoxy-2-[2-[1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]-1-benzothiophene-6-carboximidamide?
The canonical SMILES for 3-methoxy-2-[2-[1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]-1-benzothiophene-6-carboximidamide is [H]/N=C(\N)c1ccc2c(OC)c(CCC3CCCN3C(=O)Cc3ccccc3)sc2c1.
What is the InChIKey of 3-methoxy-2-[2-[1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]-1-benzothiophene-6-carboximidamide?
The InChIKey is YZBHUFZNEMKHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-29-23-19-11-9-17(24(25)26)15-21(19)30-20(23)12-10-18-8-5-13-27(18)22(28)14-16-6-3-2-4-7-16/h2-4,6-7,9,11,15,18H,5,8,10,12-14H2,1H3,(H3,25,26).
What are the key properties of 3-methoxy-2-[2-[1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]-1-benzothiophene-6-carboximidamide?
3-methoxy-2-[2-[1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]-1-benzothiophene-6-carboximidamide has a molecular weight of 421.57 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[2-[1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]-1-benzothiophene-6-carboximidamide is sourced from PubChem (CID 21251594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).