1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one

C18H19N3OS — CID 40820976

IUPAC1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one
SMILESO=C(CCc1ccsc1)N1CCC[C@H]1c1nc2ccccc2[nH]1
InChIInChI=1S/C18H19N3OS/c22-17(8-7-13-9-11-23-12-13)21-10-3-6-16(21)18-19-14-4-1-2-5-15(14)20-18/h1-2,4-5,9,11-12,16H,3,6-8,10H2,(H,19,20)/t16-/m0/s1
InChIKeyVWZYODILQJAIPH-INIZCTEOSA-N
MW325.44 g/mol
LogP3.92
Rot. Bonds4

About 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one

1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one (PubChem CID 40820976) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one
PubChem CID40820976
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one
SMILESO=C(CCc1ccsc1)N1CCC[C@H]1c1nc2ccccc2[nH]1
InChIInChI=1S/C18H19N3OS/c22-17(8-7-13-9-11-23-12-13)21-10-3-6-16(21)18-19-14-4-1-2-5-15(14)20-18/h1-2,4-5,9,11-12,16H,3,6-8,10H2,(H,19,20)/t16-/m0/s1
InChIKeyVWZYODILQJAIPH-INIZCTEOSA-N
XLogP3.92
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 42473100
1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 27055411
3-[3-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1H-quinoxalin-2-one
CID 72929082
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
CID 92512790
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 25372558
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(5-phenylfuran-2-yl)propan-1-one
CID 51270059
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 95807203
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-phenoxybutan-1-one
CID 51269977
1-[2-(4-hydroxyphenyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 47828879
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 43841790
(3aR,7aR)-2-[3-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124787208
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 51269932

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one?
The IUPAC name of 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one (CID 40820976) is 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one.
What is the SMILES notation for 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one?
The canonical SMILES for 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one is O=C(CCc1ccsc1)N1CCC[C@H]1c1nc2ccccc2[nH]1.
What is the InChIKey of 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one?
The InChIKey is VWZYODILQJAIPH-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19N3OS/c22-17(8-7-13-9-11-23-12-13)21-10-3-6-16(21)18-19-14-4-1-2-5-15(14)20-18/h1-2,4-5,9,11-12,16H,3,6-8,10H2,(H,19,20)/t16-/m0/s1.
What are the key properties of 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one?
1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one has a molecular weight of 325.44 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 40820976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).