N-[(2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrolidin-1-ium-1-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

C26H31FN3O2S+ — CID 57295338

IUPACN-[(2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrolidin-1-ium-1-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[N+]1(Cc2ccc(F)cc2)CCCC1
InChIInChI=1S/C26H30FN3O2S/c1-18(2)15-22(28-26(32)24-16-20-7-3-4-8-23(20)33-24)25(31)29-30(13-5-6-14-30)17-19-9-11-21(27)12-10-19/h3-4,7-12,16,18,22H,5-6,13-15,17H2,1-2H3,(H-,28,29,31,32)/p+1/t22-/m0/s1
InChIKeyLDPAZXSKCCAZHV-QFIPXVFZSA-O
MW468.62 g/mol
LogP5.03
Rot. Bonds8

About N-[(2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrolidin-1-ium-1-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

N-[(2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrolidin-1-ium-1-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 57295338) has the molecular formula C26H31FN3O2S+ and a molecular weight of 468.62 g/mol. Its IUPAC name is N-[(2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrolidin-1-ium-1-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrolidin-1-ium-1-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID57295338
Molecular FormulaC26H31FN3O2S+
Molecular Weight468.62 g/mol
Exact Mass468.21
IUPAC NameN-[(2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrolidin-1-ium-1-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[N+]1(Cc2ccc(F)cc2)CCCC1
InChIInChI=1S/C26H30FN3O2S/c1-18(2)15-22(28-26(32)24-16-20-7-3-4-8-23(20)33-24)25(31)29-30(13-5-6-14-30)17-19-9-11-21(27)12-10-19/h3-4,7-12,16,18,22H,5-6,13-15,17H2,1-2H3,(H-,28,29,31,32)/p+1/t22-/m0/s1
InChIKeyLDPAZXSKCCAZHV-QFIPXVFZSA-O
XLogP5.03
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrolidin-1-ium-1-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrolidin-1-ium-1-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (CID 57295338) is N-[(2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrolidin-1-ium-1-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrolidin-1-ium-1-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrolidin-1-ium-1-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[N+]1(Cc2ccc(F)cc2)CCCC1.
What is the InChIKey of N-[(2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrolidin-1-ium-1-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is LDPAZXSKCCAZHV-QFIPXVFZSA-O. The full InChI is InChI=1S/C26H30FN3O2S/c1-18(2)15-22(28-26(32)24-16-20-7-3-4-8-23(20)33-24)25(31)29-30(13-5-6-14-30)17-19-9-11-21(27)12-10-19/h3-4,7-12,16,18,22H,5-6,13-15,17H2,1-2H3,(H-,28,29,31,32)/p+1/t22-/m0/s1.
What are the key properties of N-[(2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrolidin-1-ium-1-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
N-[(2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrolidin-1-ium-1-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 468.62 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrolidin-1-ium-1-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 57295338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).