2-cyclopentyl-5-[2-methyl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzothiophen-7-yl]-1H-imidazole

C30H31N5S — CID 58316291

IUPAC2-cyclopentyl-5-[2-methyl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzothiophen-7-yl]-1H-imidazole
SMILESCc1cc2c(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)ccc(-c3cnc(C4CCCC4)[nH]3)c2s1
InChIInChI=1S/C30H31N5S/c1-18-15-24-22(12-13-23(28(24)36-18)27-17-32-29(35-27)21-5-2-3-6-21)19-8-10-20(11-9-19)26-16-33-30(34-26)25-7-4-14-31-25/h8-13,15-17,21,25,31H,2-7,14H2,1H3,(H,32,35)(H,33,34)/t25-/m0/s1
InChIKeyQTONPPZZYGHHKY-VWLOTQADSA-N
MW493.68 g/mol
LogP7.74
Rot. Bonds5

About 2-cyclopentyl-5-[2-methyl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzothiophen-7-yl]-1H-imidazole

2-cyclopentyl-5-[2-methyl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzothiophen-7-yl]-1H-imidazole (PubChem CID 58316291) has the molecular formula C30H31N5S and a molecular weight of 493.68 g/mol. Its IUPAC name is 2-cyclopentyl-5-[2-methyl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzothiophen-7-yl]-1H-imidazole.

Molecular Properties

Compound Name2-cyclopentyl-5-[2-methyl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzothiophen-7-yl]-1H-imidazole
PubChem CID58316291
Molecular FormulaC30H31N5S
Molecular Weight493.68 g/mol
Exact Mass493.23
IUPAC Name2-cyclopentyl-5-[2-methyl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzothiophen-7-yl]-1H-imidazole
SMILESCc1cc2c(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)ccc(-c3cnc(C4CCCC4)[nH]3)c2s1
InChIInChI=1S/C30H31N5S/c1-18-15-24-22(12-13-23(28(24)36-18)27-17-32-29(35-27)21-5-2-3-6-21)19-8-10-20(11-9-19)26-16-33-30(34-26)25-7-4-14-31-25/h8-13,15-17,21,25,31H,2-7,14H2,1H3,(H,32,35)(H,33,34)/t25-/m0/s1
InChIKeyQTONPPZZYGHHKY-VWLOTQADSA-N
XLogP7.74
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.68
LogP ≤ 57.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-5-[2-methyl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzothiophen-7-yl]-1H-imidazole?
The IUPAC name of 2-cyclopentyl-5-[2-methyl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzothiophen-7-yl]-1H-imidazole (CID 58316291) is 2-cyclopentyl-5-[2-methyl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzothiophen-7-yl]-1H-imidazole.
What is the SMILES notation for 2-cyclopentyl-5-[2-methyl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzothiophen-7-yl]-1H-imidazole?
The canonical SMILES for 2-cyclopentyl-5-[2-methyl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzothiophen-7-yl]-1H-imidazole is Cc1cc2c(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)ccc(-c3cnc(C4CCCC4)[nH]3)c2s1.
What is the InChIKey of 2-cyclopentyl-5-[2-methyl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzothiophen-7-yl]-1H-imidazole?
The InChIKey is QTONPPZZYGHHKY-VWLOTQADSA-N. The full InChI is InChI=1S/C30H31N5S/c1-18-15-24-22(12-13-23(28(24)36-18)27-17-32-29(35-27)21-5-2-3-6-21)19-8-10-20(11-9-19)26-16-33-30(34-26)25-7-4-14-31-25/h8-13,15-17,21,25,31H,2-7,14H2,1H3,(H,32,35)(H,33,34)/t25-/m0/s1.
What are the key properties of 2-cyclopentyl-5-[2-methyl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzothiophen-7-yl]-1H-imidazole?
2-cyclopentyl-5-[2-methyl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzothiophen-7-yl]-1H-imidazole has a molecular weight of 493.68 g/mol, XLogP of 7.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-5-[2-methyl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzothiophen-7-yl]-1H-imidazole is sourced from PubChem (CID 58316291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).