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

C29H29N5S — CID 58316020

IUPAC2-cyclopentyl-5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzothiophen-7-yl]-1H-imidazole
SMILESc1cc2c(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)ccc(-c3cnc(C4CCCC4)[nH]3)c2s1
InChIInChI=1S/C29H29N5S/c1-2-5-20(4-1)28-31-17-26(34-28)23-12-11-21(22-13-15-35-27(22)23)18-7-9-19(10-8-18)25-16-32-29(33-25)24-6-3-14-30-24/h7-13,15-17,20,24,30H,1-6,14H2,(H,31,34)(H,32,33)/t24-/m0/s1
InChIKeyVPWNZVDTUOXCFM-DEOSSOPVSA-N
MW479.65 g/mol
LogP7.43
Rot. Bonds5

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

2-cyclopentyl-5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzothiophen-7-yl]-1H-imidazole (PubChem CID 58316020) has the molecular formula C29H29N5S and a molecular weight of 479.65 g/mol. Its IUPAC name is 2-cyclopentyl-5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzothiophen-7-yl]-1H-imidazole.

Molecular Properties

Compound Name2-cyclopentyl-5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzothiophen-7-yl]-1H-imidazole
PubChem CID58316020
Molecular FormulaC29H29N5S
Molecular Weight479.65 g/mol
Exact Mass479.21
IUPAC Name2-cyclopentyl-5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzothiophen-7-yl]-1H-imidazole
SMILESc1cc2c(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)ccc(-c3cnc(C4CCCC4)[nH]3)c2s1
InChIInChI=1S/C29H29N5S/c1-2-5-20(4-1)28-31-17-26(34-28)23-12-11-21(22-13-15-35-27(22)23)18-7-9-19(10-8-18)25-16-32-29(33-25)24-6-3-14-30-24/h7-13,15-17,20,24,30H,1-6,14H2,(H,31,34)(H,32,33)/t24-/m0/s1
InChIKeyVPWNZVDTUOXCFM-DEOSSOPVSA-N
XLogP7.43
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.65
LogP ≤ 57.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-5-[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-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzothiophen-7-yl]-1H-imidazole (CID 58316020) is 2-cyclopentyl-5-[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-[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-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzothiophen-7-yl]-1H-imidazole is c1cc2c(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)ccc(-c3cnc(C4CCCC4)[nH]3)c2s1.
What is the InChIKey of 2-cyclopentyl-5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzothiophen-7-yl]-1H-imidazole?
The InChIKey is VPWNZVDTUOXCFM-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H29N5S/c1-2-5-20(4-1)28-31-17-26(34-28)23-12-11-21(22-13-15-35-27(22)23)18-7-9-19(10-8-18)25-16-32-29(33-25)24-6-3-14-30-24/h7-13,15-17,20,24,30H,1-6,14H2,(H,31,34)(H,32,33)/t24-/m0/s1.
What are the key properties of 2-cyclopentyl-5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzothiophen-7-yl]-1H-imidazole?
2-cyclopentyl-5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzothiophen-7-yl]-1H-imidazole has a molecular weight of 479.65 g/mol, XLogP of 7.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzothiophen-7-yl]-1H-imidazole is sourced from PubChem (CID 58316020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).