3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(3S)-pyrrolidin-3-yl]oxybenzimidazol-1-yl]thiophene-2-carboxamide

C24H23ClN4O3S — CID 91800764

IUPAC3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(3S)-pyrrolidin-3-yl]oxybenzimidazol-1-yl]thiophene-2-carboxamide
SMILESC[C@@H](Oc1cc(-n2cnc3ccc(O[C@H]4CCNC4)cc32)sc1C(N)=O)c1ccccc1Cl
InChIInChI=1S/C24H23ClN4O3S/c1-14(17-4-2-3-5-18(17)25)31-21-11-22(33-23(21)24(26)30)29-13-28-19-7-6-15(10-20(19)29)32-16-8-9-27-12-16/h2-7,10-11,13-14,16,27H,8-9,12H2,1H3,(H2,26,30)/t14-,16+/m1/s1
InChIKeyMLUMBHGHVVORTF-ZBFHGGJFSA-N
MW482.99 g/mol
LogP4.72
Rot. Bonds7

About 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(3S)-pyrrolidin-3-yl]oxybenzimidazol-1-yl]thiophene-2-carboxamide

3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(3S)-pyrrolidin-3-yl]oxybenzimidazol-1-yl]thiophene-2-carboxamide (PubChem CID 91800764) has the molecular formula C24H23ClN4O3S and a molecular weight of 482.99 g/mol. Its IUPAC name is 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(3S)-pyrrolidin-3-yl]oxybenzimidazol-1-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(3S)-pyrrolidin-3-yl]oxybenzimidazol-1-yl]thiophene-2-carboxamide
PubChem CID91800764
Molecular FormulaC24H23ClN4O3S
Molecular Weight482.99 g/mol
Exact Mass482.12
IUPAC Name3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(3S)-pyrrolidin-3-yl]oxybenzimidazol-1-yl]thiophene-2-carboxamide
SMILESC[C@@H](Oc1cc(-n2cnc3ccc(O[C@H]4CCNC4)cc32)sc1C(N)=O)c1ccccc1Cl
InChIInChI=1S/C24H23ClN4O3S/c1-14(17-4-2-3-5-18(17)25)31-21-11-22(33-23(21)24(26)30)29-13-28-19-7-6-15(10-20(19)29)32-16-8-9-27-12-16/h2-7,10-11,13-14,16,27H,8-9,12H2,1H3,(H2,26,30)/t14-,16+/m1/s1
InChIKeyMLUMBHGHVVORTF-ZBFHGGJFSA-N
XLogP4.72
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.99
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(3S)-pyrrolidin-3-yl]oxybenzimidazol-1-yl]thiophene-2-carboxamide?
The IUPAC name of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(3S)-pyrrolidin-3-yl]oxybenzimidazol-1-yl]thiophene-2-carboxamide (CID 91800764) is 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(3S)-pyrrolidin-3-yl]oxybenzimidazol-1-yl]thiophene-2-carboxamide.
What is the SMILES notation for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(3S)-pyrrolidin-3-yl]oxybenzimidazol-1-yl]thiophene-2-carboxamide?
The canonical SMILES for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(3S)-pyrrolidin-3-yl]oxybenzimidazol-1-yl]thiophene-2-carboxamide is C[C@@H](Oc1cc(-n2cnc3ccc(O[C@H]4CCNC4)cc32)sc1C(N)=O)c1ccccc1Cl.
What is the InChIKey of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(3S)-pyrrolidin-3-yl]oxybenzimidazol-1-yl]thiophene-2-carboxamide?
The InChIKey is MLUMBHGHVVORTF-ZBFHGGJFSA-N. The full InChI is InChI=1S/C24H23ClN4O3S/c1-14(17-4-2-3-5-18(17)25)31-21-11-22(33-23(21)24(26)30)29-13-28-19-7-6-15(10-20(19)29)32-16-8-9-27-12-16/h2-7,10-11,13-14,16,27H,8-9,12H2,1H3,(H2,26,30)/t14-,16+/m1/s1.
What are the key properties of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(3S)-pyrrolidin-3-yl]oxybenzimidazol-1-yl]thiophene-2-carboxamide?
3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(3S)-pyrrolidin-3-yl]oxybenzimidazol-1-yl]thiophene-2-carboxamide has a molecular weight of 482.99 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(3S)-pyrrolidin-3-yl]oxybenzimidazol-1-yl]thiophene-2-carboxamide is sourced from PubChem (CID 91800764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).