N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-pyrrolidin-1-ylacetamide

C18H23F2N3O2S — CID 71454091

IUPACN-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-pyrrolidin-1-ylacetamide
SMILESO=C(CN1CCCC1)Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCCC2
InChIInChI=1S/C18H23F2N3O2S/c19-18(20)10-23(11-18)17(25)15-12-5-1-2-6-13(12)26-16(15)21-14(24)9-22-7-3-4-8-22/h1-11H2,(H,21,24)
InChIKeySPJOFALIUYDWEQ-UHFFFAOYSA-N
MW383.46 g/mol
LogP2.75
Rot. Bonds4

About N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-pyrrolidin-1-ylacetamide

N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-pyrrolidin-1-ylacetamide (PubChem CID 71454091) has the molecular formula C18H23F2N3O2S and a molecular weight of 383.46 g/mol. Its IUPAC name is N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-pyrrolidin-1-ylacetamide.

Molecular Properties

Compound NameN-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-pyrrolidin-1-ylacetamide
PubChem CID71454091
Molecular FormulaC18H23F2N3O2S
Molecular Weight383.46 g/mol
Exact Mass383.15
IUPAC NameN-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-pyrrolidin-1-ylacetamide
SMILESO=C(CN1CCCC1)Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCCC2
InChIInChI=1S/C18H23F2N3O2S/c19-18(20)10-23(11-18)17(25)15-12-5-1-2-6-13(12)26-16(15)21-14(24)9-22-7-3-4-8-22/h1-11H2,(H,21,24)
InChIKeySPJOFALIUYDWEQ-UHFFFAOYSA-N
XLogP2.75
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-pyrrolidin-1-ylacetamide?
The IUPAC name of N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-pyrrolidin-1-ylacetamide (CID 71454091) is N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-pyrrolidin-1-ylacetamide.
What is the SMILES notation for N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-pyrrolidin-1-ylacetamide?
The canonical SMILES for N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-pyrrolidin-1-ylacetamide is O=C(CN1CCCC1)Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCCC2.
What is the InChIKey of N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-pyrrolidin-1-ylacetamide?
The InChIKey is SPJOFALIUYDWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3O2S/c19-18(20)10-23(11-18)17(25)15-12-5-1-2-6-13(12)26-16(15)21-14(24)9-22-7-3-4-8-22/h1-11H2,(H,21,24).
What are the key properties of N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-pyrrolidin-1-ylacetamide?
N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-pyrrolidin-1-ylacetamide has a molecular weight of 383.46 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 71454091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).